Details of the Drug

General Information of Drug (ID: DMS16BD)

• Drug Name: CEP-6800
• Synonyms: CEP-6800; UNII-0X7U7SRK9H; 0X7U7SRK9H; CHEMBL247374; 609848-02-4; SCHEMBL12256417; BDBM50197585; 1H-Cyclopenta(a)pyrrolo(3,4-C)carbazole-1,3(2H)-dione, 10-(aminomethyl)-4,5,6,7-tetrahydro-; 8-aminomethyl-1,2,3,11-tetrahydro-5,11-diaza-benzo[a]trindene-4,6-dione

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 305.3
  Logarithm of the Partition Coefficient (xlogp); 1.9
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C18H15N3O2
  IUPAC Name: 15-(aminomethyl)-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione
  Canonical SMILES: C1CC2=C(C1)C3=C(C4=C(N3)C=CC(=C4)CN)C5=C2C(=O)NC5=O
  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)
  InChIKey: SDXBGOVSVBZDFL-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9948440
  CAS Number: 609848-02-4
  TTD ID: D02GPJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Poly [ADP-ribose] polymerase 1 (PARP1)	TTVDSZ0	PARP1_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Poly [ADP-ribose] polymerase 1 (PARP1)	DTT	PARP1	5.01E-05	1.02	2.68

References

• [1] Novel poly(ADP-ribose) polymerase-1 inhibitors. Bioorg Med Chem Lett. 2007 Jan 15;17(2):542-5.