General Information of the Compound
Compound ID
CP0474505
Compound Name
10-(aminomethyl)-4,5,6,7-tetrahydro-1Hcyclopenta[a]pyrrolo[3,4-c]carbazole-1,3(2H)-dione
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Synonyms
0X7U7SRK9H
1H-Cyclopenta(a)pyrrolo(3,4-C)carbazole-1,3(2H)-dione, 10-(aminomethyl)-4,5,6,7-tetrahydro-
609848-02-4
8-aminomethyl-1,2,3,11-tetrahydro-5,11-diaza-benzo[a]trindene-4,6-dione
BDBM50197585
CEP-6800
CHEMBL247374
SCHEMBL12256417
UNII-0X7U7SRK9H
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Structure
Formula
C18H15N3O2
Molecular Weight
305.337
Canonical SMILES
NCc1ccc2[nH]c3c4CCCc4c4C(=O)NC(=O)c4c3c2c1
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InChI
InChI=1S/C18H15N3O2/c19-7-8-4-5-12-11(6-8)13-15-14(17(22)21-18(15)23)9-2-1-3-10(9)16(13)20-12/h4-6,20H,1-3,7,19H2,(H,21,22,23)
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InChIKey
SDXBGOVSVBZDFL-UHFFFAOYSA-N
Physicochemical Property
logP
2.1521
Rotatable Bonds
1
Heavy Atom Count
23
Polar Areas
87.98
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 9948440
SID: 14923142
ChEMBL ID
CHEMBL247374
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
CL000118 U-251MG Homo sapiens (Human)  1
1
IC50 = 18 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( CEP-6800 )
Drug Name CEP-6800
Target(s)
Poly [ADP-ribose] polymerase 1 (PARP1)
Inhibitor