General Information of the Compound
Compound ID
CP0576311
Compound Name
2-[4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]indazole-7-carboxamide
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Structure
Formula
C19H20N4O4
Molecular Weight
368.393
Canonical SMILES
NC(=O)c1cccc2cn(nc12)-c1ccc(OCCCCC(=O)NO)cc1
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InChI
InChI=1S/C19H20N4O4/c20-19(25)16-5-3-4-13-12-23(21-18(13)16)14-7-9-15(10-8-14)27-11-2-1-6-17(24)22-26/h3-5,7-10,12,26H,1-2,6,11H2,(H2,20,25)(H,22,24)
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InChIKey
LDVCDHNBOJUNKO-UHFFFAOYSA-N
Physicochemical Property
logP
2.1789
Rotatable Bonds
8
Heavy Atom Count
27
Polar Areas
119.47
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
27

"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: 168275757
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 = 102 nM
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