Compound Information

General Information of the Compound

Compound ID

CP0030740

Compound Name

1-(5-Tert-Butyl-1,2-Oxazol-3-Yl)-3-(4-{7-[2-(Morpholin-4-Yl)ethoxy]imidazo[2,1-B][1,3]benzothiazol-2-Yl}phenyl)urea

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Synonyms

AC220

Quizartinib

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Structure

Formula

C29H32N6O4S

Molecular Weight

560.68

Canonical SMILES

CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc32)no1

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InChI

InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)

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InChIKey

CVWXJKQAOSCOAB-UHFFFAOYSA-N

CAS

950769-58-1

Physicochemical Property

logP	5.8565
Rotatable Bonds	7
Heavy Atom Count	40
Polar Areas	106.16
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Complexity	40

"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: 24889392

SID: 51081888

ChEMBL ID

CHEMBL576982

DrugBank ID

DB12874

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: PT00980, Aurora kinase A

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 > 10000 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 > 10000 nM
2	Kd > 10000 nM

Protein ID: PT01092, Platelet-derived growth factor receptor alpha

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 = 42 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 42 nM
2	Kd = 1.6 nM
3	Kd = 11 nM

Protein ID: PT01204, Receptor-type tyrosine-protein kinase FLT3

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000091	MV4-11 Cell Line Info	Homo sapiens (Human)	2
1	GI50 = 1 nM Bioactivity Info	TI LI LO TS
2	GI50 = 3 nM Bioactivity Info	TI LI LO TS
CL000071	MOLM-13 Cell Line Info	Homo sapiens (Human)	1
1	GI50 = 4 nM Bioactivity Info	TI LI LO TS
CL000077	Ba/F3 Cell Line Info	Mus musculus (Mouse)	5
1	GI50 = 4.2 nM Bioactivity Info	TI LI LO TS
2	GI50 = 7 nM Bioactivity Info	TI LI LO TS
3	IC50 = 3.01 nM Bioactivity Info	TI LI LO TS
4	IC50 = 520 nM Bioactivity Info	TI LI LO TS
5	IC50 = 625 nM Bioactivity Info	TI LI LO TS
CL000605	32D Cell Line Info	Mus musculus (Mouse)	4
1	GI50 = 16 nM Bioactivity Info	TI LI LO TS
2	GI50 = 27 nM Bioactivity Info	TI LI LO TS
3	GI50 = 150 nM Bioactivity Info	TI LI LO TS
4	GI50 = 220 nM Bioactivity Info	TI LI LO TS
CL000120	RS4;11 Cell Line Info	Homo sapiens (Human)	3
1	GI50 = 2200 nM Bioactivity Info	TI LI LO TS
2	IC50 = 1.1 nM Bioactivity Info	TI LI LO TS
3	IC50 = 4.2 nM Bioactivity Info	TI LI LO TS
CL000768	AML-1 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 2 nM Bioactivity Info	TI LI LO TS
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	5
1	IC50 = 10 nM Bioactivity Info	TI LI LO TS
2	IC50 = 19.8 nM Bioactivity Info	TI LI LO TS
3	IC50 = 36 nM Bioactivity Info	TI LI LO TS
4	IC50 = 69 nM Bioactivity Info	TI LI LO TS
5	IC50 = 136 nM Bioactivity Info	TI LI LO TS
CL000012	Sf21 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	3
1	IC50 = 25.5 nM Bioactivity Info	TI LI LO TS
2	IC50 = 26.08 nM Bioactivity Info	TI LI LO TS
3	IC50 = 235.5 nM Bioactivity Info	TI LI LO TS
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	1
1	Kd = 1.6 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 < 0.51 nM
2	IC50 = 0.9 nM
3	IC50 = 2 nM
4	IC50 = 2.6 nM
5	IC50 = 4.1 nM
6	IC50 = 4.2 nM
7	IC50 = 4.8 nM
8	IC50 = 6.51 nM
9	IC50 = 7.4 nM
10	IC50 = 10 nM
11	IC50 = 12 nM
12	IC50 = 30 nM
13	IC50 = 39 nM
14	IC50 = 69 nM
15	IC50 = 93 nM
16	IC50 = 120 nM
17	IC50 = 137 nM
18	IC50 = 170 nM
19	IC50 = 258.2 nM
20	IC50 = 1330 nM
21	Kd = 1.3 nM
22	Kd = 1.6 nM
23	Kd = 2.2 nM
24	Kd = 3.7 nM
25	Kd = 4.1 nM
26	Kd = 5.1 nM
27	Kd = 7.1 nM
28	Kd = 8.8 nM

Protein ID: PT00864, Vascular endothelial growth factor receptor 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 = 430 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 430 nM
2	IC50 > 10000 nM
3	Kd = 87 nM

Cell Viability or Cytotoxicity Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000018	HL-60 Cell Line Info	Homo sapiens (Human)	1
1	GI50 = 130 nM	TI LI LO TS
CL000077	Ba/F3 Cell Line Info	Mus musculus (Mouse)	9
1	GI50 < 0.3 nM	TI LI LO TS
2	GI50 = 4.4 nM	TI LI LO TS
3	GI50 = 17 nM	TI LI LO TS
4	GI50 = 24 nM	TI LI LO TS
5	GI50 = 110 nM	TI LI LO TS
6	GI50 = 120 nM	TI LI LO TS
7	GI50 = 400 nM	TI LI LO TS
8	GI50 = 1659.5 nM	TI LI LO TS
9	GI50 > 10000 nM	TI LI LO TS
CL000091	MV4-11 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 0.56 nM	TI LI LO TS
CL000380	HCC827 Cell Line Info	Homo sapiens (Human)	1
1	GI50 > 5000 nM	TI LI LO TS
CL000408	MOLM-14 Cell Line Info	Homo sapiens (Human)	3
1	GI50 < 0.3 nM	TI LI LO TS
2	GI50 = 6.72 nM	TI LI LO TS
3	GI50 = 13.58 nM	TI LI LO TS
CL000719	BJ [Human fibroblast] Cell Line Info	Homo sapiens (Human)	1
1	GI50 > 40000 nM	TI LI LO TS

Clinical Information about the Compound

Drug 1 ( Quizartinib )

Drug Name	Quizartinib
Company	Daiichi Sankyo
Indication	Acute myeloid leukaemia Approved leukaemia Phase 3 Acute myeloid leukaemia Phase 3
Target(s)	Fms-like tyrosine kinase 3 (FLT-3) Target Info Inhibitor

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About MolBiC

Correspondence

Prof. Feng ZHU

Prof. Leo, Lianyi Han