General Information of the Compound
Compound ID
CP0257925
Compound Name
3-oxo-2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1H-isoindole-4-carboxamide
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Structure
Formula
C19H21N3O2S
Molecular Weight
355.463
Canonical SMILES
NC(=O)c1cccc2CN(C3CCN(Cc4ccsc4)CC3)C(=O)c12
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InChI
InChI=1S/C19H21N3O2S/c20-18(23)16-3-1-2-14-11-22(19(24)17(14)16)15-4-7-21(8-5-15)10-13-6-9-25-12-13/h1-3,6,9,12,15H,4-5,7-8,10-11H2,(H2,20,23)
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InChIKey
RBNSMVGFGNNHLH-UHFFFAOYSA-N
Physicochemical Property
logP
2.4674
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
66.64
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 73776942
ChEMBL ID
CHEMBL3606010
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 = 1000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd < 30 nM