General Information of the Compound
Compound ID
CP0577690
Compound Name
2-[4-[(4-carbamoylphenyl)methoxy]phenyl]indazole-7-carboxamide
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Structure
Formula
C22H18N4O3
Molecular Weight
386.411
Canonical SMILES
NC(=O)c1ccc(COc2ccc(cc2)-n2cc3cccc(C(N)=O)c3n2)cc1
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InChI
InChI=1S/C22H18N4O3/c23-21(27)15-6-4-14(5-7-15)13-29-18-10-8-17(9-11-18)26-12-16-2-1-3-19(22(24)28)20(16)25-26/h1-12H,13H2,(H2,23,27)(H2,24,28)
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InChIKey
IQDRXCXNISQMPH-UHFFFAOYSA-N
Physicochemical Property
logP
2.8023
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
113.23
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 168276619
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 68.9 nM
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