General Information of the Compound
Compound ID
CP0577689
Compound Name
2-[4-[7-(hydroxyamino)-7-oxoheptoxy]phenyl]indazole-7-carboxamide
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Structure
Formula
C21H24N4O4
Molecular Weight
396.447
Canonical SMILES
NC(=O)c1cccc2cn(nc12)-c1ccc(OCCCCCCC(=O)NO)cc1
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InChI
InChI=1S/C21H24N4O4/c22-21(27)18-7-5-6-15-14-25(23-20(15)18)16-9-11-17(12-10-16)29-13-4-2-1-3-8-19(26)24-28/h5-7,9-12,14,28H,1-4,8,13H2,(H2,22,27)(H,24,26)
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InChIKey
MIHSPCPMTQXROQ-UHFFFAOYSA-N
Physicochemical Property
logP
2.9591
Rotatable Bonds
10
Heavy Atom Count
29
Polar Areas
119.47
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
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: 168280166
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 = 128 nM
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