10-(4-oxo-4-(piperidin-1-yl)butanoyl)-4,5,6,7-tetrahydro-1H-cyclopenta[a]pyrrolo[3,4-c]carbazole-1,3(2H)-dione

ID: ALA1935265

Chembl Id: CHEMBL1935265

PubChem CID: 57401020

Max Phase: Preclinical

Molecular Formula: C26H25N3O4

Molecular Weight: 443.50

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(CCC(=O)N1CCCCC1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4

Standard InChI:  InChI=1S/C26H25N3O4/c30-19(9-10-20(31)29-11-2-1-3-12-29)14-7-8-18-17(13-14)21-23-22(25(32)28-26(23)33)15-5-4-6-16(15)24(21)27-18/h7-8,13,27H,1-6,9-12H2,(H,28,32,33)

Standard InChI Key:  AXBPWWGIJSRLDR-UHFFFAOYSA-N

Associated Targets(Human)

PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Parp1 Poly [ADP-ribose] polymerase 1 (88 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 443.50Molecular Weight (Monoisotopic): 443.1845AlogP: 3.67#Rotatable Bonds: 4
Polar Surface Area: 99.34Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 8.21CX Basic pKa: CX LogP: 2.69CX LogD: 2.63
Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.47Np Likeness Score: -0.21

References

1. Dunn D, Husten J, Ator MA, Chatterjee S..  (2012)  Novel poly(ADP-ribose) polymerase-1 inhibitors.,  22  (1): [PMID:22153339] [10.1016/j.bmcl.2011.11.032]

Source