Compound Information

General Information of the Compound

Compound ID

CP0120515

Compound Name

4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbonyl]-4-fluorophenyl}methyl)-1,2-dihydrophthalazin-1-one

Show/Hide

Synonyms

4-[(3-{[4-Cyclopropylcarbonyl)piperazin-4-yl]carbonyl}-4-fluorophenyl)methyl]phtalazin-1(2H)-one

4-[3-(4-Cyclopropanecarbonyl-piperazine-1-carbonyl)-4-fluoro-benzyl]-2H-phthalazin-1-one

AZD 2281

AZD-2281

AZD2281

Acylpiperazine analogue, 47

KU-0059436

KU-59436

Olaparib

Olaparib, KU-0059436, AZD2281,KU0059436, AZD2281

Show/Hide

Structure

Formula

C24H23FN4O3

Molecular Weight

434.471

Canonical SMILES

Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1

Show/Hide

InChI

InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)

Show/Hide

InChIKey

FDLYAMZZIXQODN-UHFFFAOYSA-N

CAS

763113-22-0

Physicochemical Property

logP	2.3474
Rotatable Bonds	4
Heavy Atom Count	32
Polar Areas	86.37
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Complexity	32

"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).

Show/Hide

Click to Show/Hide the External Link(s) of This Compound

PubChem ID

CID: 23725625

SID: 85197660

ChEMBL ID

CHEMBL521686

DrugBank ID

DB09074

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: PT00839, Poly [ADP-ribose] polymerase 1

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000017	HeLa Cell Line Info	Homo sapiens (Human)	2
1	EC50 = 0.4 nM Bioactivity Info	TI LI LO TS
2	IC50 = 0.63 nM Bioactivity Info	TI LI LO TS
CL000001	Jurkat Cell Line Info	Homo sapiens (Human)	1
1	EC50 = 60 nM Bioactivity Info	TI LI LO TS
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	4
1	IC50 = 0.9 nM Bioactivity Info	TI LI LO TS
2	IC50 = 1.8 nM Bioactivity Info	TI LI LO TS
3	IC50 = 3.59 nM Bioactivity Info	TI LI LO TS
4	IC50 = 36 nM Bioactivity Info	TI LI LO TS
CL000623	OVCAR-8 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 6 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 0.6 nM
2	IC50 = 0.73 nM
3	IC50 = 0.9 nM
4	IC50 = 1 nM
5	IC50 = 1.1 nM
6	IC50 = 1.4 nM
7	IC50 = 1.55 nM
8	IC50 = 1.94 nM
9	IC50 = 2.09 nM
10	IC50 = 3.59 nM
11	IC50 = 3.99 nM
12	IC50 = 4 nM
13	IC50 = 4.19 nM
14	IC50 = 5 nM
15	IC50 = 5.012 nM
16	IC50 = 5.1 nM
17	IC50 = 5.22 nM
18	IC50 = 6 nM
19	IC50 = 7 nM
20	IC50 = 8 nM
21	IC50 = 10.62 nM
22	IC50 = 11 nM
23	IC50 = 11.36 nM
24	IC50 = 11.9 nM
25	IC50 = 12 nM
26	IC50 = 15.5 nM
27	IC50 = 19.1 nM
28	IC50 = 20 nM
29	IC50 = 34.15 nM
30	IC50 = 84.96 nM
31	IC50 = 86.32 nM
32	IC50 = 1260 nM
33	IC50 = 7090 nM
34	Kd = 0.24 nM
35	Kd = 0.31 nM
36	Kd = 0.8 nM
37	Ki = 0.787 nM

Protein ID: PT01328, Poly [ADP-ribose] polymerase 2

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	2
1	IC50 = 0.5 nM Bioactivity Info	TI LI LO TS
2	IC50 = 2.81 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 0.1 nM
2	IC50 = 0.4 nM
3	IC50 = 0.45 nM
4	IC50 = 1 nM
5	IC50 = 1.01 nM
6	IC50 = 1.2 nM
7	IC50 = 1.87 nM
8	IC50 = 2.26 nM
9	IC50 = 2.81 nM
10	IC50 = 2.93 nM
11	IC50 = 3 nM
12	Kd = 0.27 nM
13	Kd = 0.28 nM
14	Kd = 0.5 nM

Protein ID: PT02202, Poly [ADP-ribose] polymerase tankyrase-1

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 = 1800 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 1500 nM
2	IC50 = 1568 nM
3	IC50 > 70000 nM

Protein ID: PT01425, Poly [ADP-ribose] polymerase tankyrase-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 = 1200 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 5.2 nM
2	IC50 = 4090.5 nM

Cell Viability or Cytotoxicity Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000002	K-562 Cell Line Info	Homo sapiens (Human)	1
1	IC50 > 50000 nM	TI LI LO TS
CL000017	HeLa Cell Line Info	Homo sapiens (Human)	1
1	IC50 > 50000 nM	TI LI LO TS
CL000034	Caco-2 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 65500 nM	TI LI LO TS
CL000063	Hep-G2 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 42400 nM	TI LI LO TS
CL000083	MCF-7 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 35240 nM	TI LI LO TS
CL000111	MDA-MB-231 Cell Line Info	Homo sapiens (Human)	3
1	IC50 = 7920 nM	TI LI LO TS
2	IC50 = 39510 nM	TI LI LO TS
3	IC50 > 40000 nM	TI LI LO TS
CL000174	Raji Cell Line Info	Homo sapiens (Human)	1
1	IC50 > 50000 nM	TI LI LO TS
CL000243	MCF-10A Cell Line Info	Homo sapiens (Human)	1
1	IC50 > 50000 nM	TI LI LO TS
CL000380	HCC827 Cell Line Info	Homo sapiens (Human)	1
1	IC50 > 50000 nM	TI LI LO TS
CL000737	Capan-1 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 27 nM	TI LI LO TS

Clinical Information about the Compound

Drug 1 ( Olaparib )

Drug Name	Olaparib
Company	AstraZeneca
Indication	Ovarian cancer Approved Ovarian cancer Phase 3 Pancreatic cancer Phase 3 Prostate cancer Phase 3

Cite

About MolBiC

Correspondence

Prof. Feng ZHU

Prof. Leo, Lianyi Han