Compound Information

General Information of the Compound

Compound ID

CP0033646

Compound Name

AZD-9291

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Synonyms

Osimertinib

Tagrisso

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Structure

Formula

C28H33N7O2

Molecular Weight

499.619

Canonical SMILES

COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12

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InChI

InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)

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InChIKey

DUYJMQONPNNFPI-UHFFFAOYSA-N

CAS

1421373-65-0

Physicochemical Property

logP	4.5098
Rotatable Bonds	10
Heavy Atom Count	37
Polar Areas	87.55
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Complexity	37

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID

CID: 71496458

SID: 163477648

ChEMBL ID

CHEMBL3353410

DrugBank ID

DB09330

Map of Molecular Bioactivity Related to the Compound

Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity

Table of Molecular Bioactivities Related to the Compound

Protein ID: PT00922, Epidermal growth factor receptor

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000077	Ba/F3 Cell Line Info	Mus musculus (Mouse)	16
1	EC50 = 2 nM Bioactivity Info	TI LI LO TS
2	EC50 = 6 nM Bioactivity Info	TI LI LO TS
3	EC50 = 16 nM Bioactivity Info	TI LI LO TS
4	EC50 = 18 nM Bioactivity Info	TI LI LO TS
5	EC50 = 20 nM Bioactivity Info	TI LI LO TS
6	EC50 = 43 nM Bioactivity Info	TI LI LO TS
7	EC50 = 66 nM Bioactivity Info	TI LI LO TS
8	GI50 = 1 nM Bioactivity Info	TI LI LO TS
9	GI50 < 3 nM Bioactivity Info	TI LI LO TS
10	GI50 = 13 nM Bioactivity Info	TI LI LO TS
11	GI50 = 60 nM Bioactivity Info	TI LI LO TS
12	GI50 = 280 nM Bioactivity Info	TI LI LO TS
13	GI50 = 300 nM Bioactivity Info	TI LI LO TS
14	GI50 = 310 nM Bioactivity Info	TI LI LO TS
15	GI50 = 550 nM Bioactivity Info	TI LI LO TS
16	GI50 = 590 nM Bioactivity Info	TI LI LO TS
CL000157	NCI-H1975 Cell Line Info	Homo sapiens (Human)	9
1	EC50 = 19 nM Bioactivity Info	TI LI LO TS
2	EC50 = 57 nM Bioactivity Info	TI LI LO TS
3	EC50 = 286 nM Bioactivity Info	TI LI LO TS
4	GI50 = 5 nM Bioactivity Info	TI LI LO TS
5	IC50 = 2.5 nM Bioactivity Info	TI LI LO TS
6	IC50 = 15 nM Bioactivity Info	TI LI LO TS
7	IC50 = 22 nM Bioactivity Info	TI LI LO TS
8	IC50 = 30 nM Bioactivity Info	TI LI LO TS
9	IC50 = 41 nM Bioactivity Info	TI LI LO TS
CL000945	DFCI032 Cell Line Info	Homo sapiens (Human)	4
1	EC50 = 190 nM Bioactivity Info	TI LI LO TS
2	EC50 = 3210 nM Bioactivity Info	TI LI LO TS
3	EC50 = 4730 nM Bioactivity Info	TI LI LO TS
4	EC50 = 7930 nM Bioactivity Info	TI LI LO TS
CL000323	LoVo Cell Line Info	Homo sapiens (Human)	1
1	EC50 = 480 nM Bioactivity Info	TI LI LO TS
CL000052	A-431 Cell Line Info	Homo sapiens (Human)	5
1	EC50 = 667 nM Bioactivity Info	TI LI LO TS
2	IC50 = 141 nM Bioactivity Info	TI LI LO TS
3	IC50 = 322 nM Bioactivity Info	TI LI LO TS
4	IC50 = 911 nM Bioactivity Info	TI LI LO TS
5	IC50 = 2823 nM Bioactivity Info	TI LI LO TS
CL000325	NCI-H2073 Cell Line Info	Homo sapiens (Human)	2
1	EC50 = 1865 nM Bioactivity Info	TI LI LO TS
2	IC50 = 240 nM Bioactivity Info	TI LI LO TS
CL000380	HCC827 Cell Line Info	Homo sapiens (Human)	1
1	GI50 = 1 nM Bioactivity Info	TI LI LO TS
CL000379	PC-9 Cell Line Info	Homo sapiens (Human)	1
1	GI50 = 2 nM Bioactivity Info	TI LI LO TS
CL000324	NCI-H3255 Cell Line Info	Homo sapiens (Human)	4
1	GI50 = 33 nM Bioactivity Info	TI LI LO TS
2	GI50 = 90 nM Bioactivity Info	TI LI LO TS
3	IC50 = 4.1 nM Bioactivity Info	TI LI LO TS
4	IC50 = 40 nM Bioactivity Info	TI LI LO TS
CL000401	NCI-H2122 Cell Line Info	Homo sapiens (Human)	1
1	GI50 = 1200 nM Bioactivity Info	TI LI LO TS
CL000957	NCI-H1355 Cell Line Info	Homo sapiens (Human)	1
1	GI50 = 3000 nM Bioactivity Info	TI LI LO TS
CL000068	A-549 Cell Line Info	Homo sapiens (Human)	2
1	GI50 = 3500 nM Bioactivity Info	TI LI LO TS
2	IC50 = 150 nM Bioactivity Info	TI LI LO TS
CL000960	NCI-H1703 Cell Line Info	Homo sapiens (Human)	1
1	GI50 = 3500 nM Bioactivity Info	TI LI LO TS
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	14
1	IC50 = 0.02 nM Bioactivity Info	TI LI LO TS
2	IC50 = 0.06 nM Bioactivity Info	TI LI LO TS
3	IC50 = 0.2 nM Bioactivity Info	TI LI LO TS
4	IC50 = 1.5 nM Bioactivity Info	TI LI LO TS
5	IC50 = 2 nM Bioactivity Info	TI LI LO TS
6	IC50 = 17 nM Bioactivity Info	TI LI LO TS
7	IC50 = 19.04 nM Bioactivity Info	TI LI LO TS
8	IC50 = 20.8 nM Bioactivity Info	TI LI LO TS
9	IC50 = 90 nM Bioactivity Info	TI LI LO TS
10	IC50 = 278 nM Bioactivity Info	TI LI LO TS
11	IC50 = 495.7 nM Bioactivity Info	TI LI LO TS
12	IC50 = 567.5 nM Bioactivity Info	TI LI LO TS
13	IC50 = 1230 nM Bioactivity Info	TI LI LO TS
14	IC50 > 1000 nM Bioactivity Info	TI LI LO TS
CL000150	HaCaT Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 73.7 nM Bioactivity Info	TI LI LO TS
CL000025	HEK-293T Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 1700 nM Bioactivity Info	TI LI LO TS
CL000063	Hep-G2 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 2239 nM Bioactivity Info	TI LI LO TS
CL000083	MCF-7 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 2540 nM Bioactivity Info	TI LI LO TS
CL000007	HT-29 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 2834 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 0.414 nM
2	IC50 = 0.421 nM
3	IC50 = 0.43 nM
4	IC50 < 0.5 nM
5	IC50 = 0.5 nM
6	IC50 = 0.55 nM
7	IC50 = 0.62 nM
8	IC50 = 0.8 nM
9	IC50 = 0.9 nM
10	IC50 = 0.95 nM
11	IC50 = 1 nM
12	IC50 < 1 nM
13	IC50 = 1.065 nM
14	IC50 = 1.1 nM
15	IC50 = 1.15 nM
16	IC50 = 1.2 nM
17	IC50 = 1.4 nM
18	IC50 = 1.6 nM
19	IC50 = 1.8 nM
20	IC50 = 2 nM
21	IC50 = 2.2 nM
22	IC50 = 2.4 nM
23	IC50 = 3 nM
24	IC50 = 3.4 nM
25	IC50 = 3.9 nM
26	IC50 = 5 nM
27	IC50 = 7.2 nM
28	IC50 = 8 nM
29	IC50 = 8.807 nM
30	IC50 = 11.44 nM
31	IC50 = 12.92 nM
32	IC50 = 16 nM
33	IC50 = 20.8 nM
34	IC50 = 27.5 nM
35	IC50 = 29.6 nM
36	IC50 = 34.5 nM
37	IC50 = 77 nM
38	IC50 = 94 nM
39	IC50 = 109 nM
40	IC50 = 110 nM
41	IC50 = 120 nM
42	IC50 = 120.6 nM
43	IC50 = 142.1 nM
44	IC50 = 167.1 nM
45	IC50 = 184 nM
46	IC50 = 207.5 nM
47	IC50 = 210 nM
48	IC50 = 225 nM
49	IC50 = 225.2 nM
50	IC50 = 236.6 nM
51	IC50 = 260.4 nM
52	IC50 = 330 nM
53	IC50 = 332.6 nM
54	IC50 = 410 nM
55	IC50 = 410.7 nM
56	IC50 = 465.4 nM
57	IC50 = 493.8 nM
58	IC50 = 493.88 nM
59	IC50 = 567.5 nM
60	Ki = 3.5 nM

Protein ID: PT01605, Epidermal growth factor receptor

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000077	Ba/F3 Cell Line Info	Mus musculus (Mouse)	2
1	GI50 = 2600 nM Bioactivity Info	TI LI LO TS
2	IC50 = 81 nM Bioactivity Info	TI LI LO TS

Protein ID: PT01101, Insulin receptor

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000077	Ba/F3 Cell Line Info	Mus musculus (Mouse)	1
1	GI50 = 500 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 912 nM

Protein ID: PT01104, Insulin-like growth factor 1 receptor

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000077	Ba/F3 Cell Line Info	Mus musculus (Mouse)	1
1	GI50 = 560 nM Bioactivity Info	TI LI LO TS

Protein ID: PT01233, Receptor tyrosine-protein kinase erbB-2

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	1
1	IC50 = 4.8 nM Bioactivity Info	TI LI LO TS

Cell Viability or Cytotoxicity Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000052	A-431 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 615.6 nM	TI LI LO TS
CL000077	Ba/F3 Cell Line Info	Mus musculus (Mouse)	2
1	GI50 = 1200 nM	TI LI LO TS
2	IC50 = 1100 nM	TI LI LO TS
CL000157	NCI-H1975 Cell Line Info	Homo sapiens (Human)	2
1	IC50 = 23 nM	TI LI LO TS
2	IC50 < 1000 nM	TI LI LO TS
CL000379	PC-9 Cell Line Info	Homo sapiens (Human)	1
1	IC50 > 1000 nM	TI LI LO TS
CL000749	HUVEC-C Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 7278 nM	TI LI LO TS

Clinical Information about the Compound

Drug 1 ( Osimertinib )

Drug Name	Osimertinib
Company	Astrazeneca
Indication	Non-small-cell lung cancer Approved Melanoma Phase 3
Target(s)	EGFR T790M mutant (EGFR T790M) Target Info Inhibitor Epidermal growth factor receptor (EGFR) Target Info Inhibitor

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About MolBiC

Correspondence

Prof. Feng ZHU

Prof. Leo, Lianyi Han