General Information of the Compound
Compound ID
CP0047765
Compound Name
3-AB
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Synonyms
3-AB
3-ABA
3-Amino-benzamide
3-Aminobenzamide
3-Aminobenzamide, 98%
3-Aminobenzaminde
3-Aminobenzimide
3-H2NC6H4CONH2
3-amino benzamide
3-aminobenzamide
3-aminobenzoic acid amide
3-azanylbenzamide
3544-24-9
4pml
8J365YF1YH
BRN 2802373
Benzamide, 3-amino-
Benzamide, m-amino-
CCRIS 3925
CHEBI:64042
CHEMBL81977
EINECS 222-586-9
GSCPDZHWVNUUFI-UHFFFAOYSA-N
HSDB 7581
MFCD00007989
NSC 36962
PARP Inhibitor I, 3-ABA
SR-01000075657
UNII-8J365YF1YH
aniline-3-carboxamide
m-Aminobenzamide
m-amino benzamide
meta-aminobenzamide
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Structure
Formula
C7H8N2O
Molecular Weight
136.154
Canonical SMILES
NC(=O)c1cccc(N)c1
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InChI
InChI=1S/C7H8N2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10)
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InChIKey
GSCPDZHWVNUUFI-UHFFFAOYSA-N
CAS
3544-24-9
Physicochemical Property
logP
0.3677
Rotatable Bonds
1
Heavy Atom Count
10
Polar Areas
69.11
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
10

"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: 1645
SID: 15090915
ChEMBL ID
CHEMBL81977
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: PT01646, Poly [ADP-ribose] polymerase 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000266 L1210
 Cell Line Info 
Mus musculus (Mouse)  1
1
IC50 = 19100 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 3-aminobenzamide )
Drug Name 3-aminobenzamide
Target(s)
Poly [ADP-ribose] polymerase 1 (PARP1)
 Target Info 
Inhibitor