4-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-cyclopenta[a]pyrrolo[3,4-c]carbazol-10-yl)-4-oxobutanoic acid

ID: ALA1935262

Chembl Id: CHEMBL1935262

PubChem CID: 57399257

Max Phase: Preclinical

Molecular Formula: C21H16N2O5

Molecular Weight: 376.37

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H16N2O5/c24-14(6-7-15(25)26)9-4-5-13-12(8-9)16-18-17(20(27)23-21(18)28)10-2-1-3-11(10)19(16)22-13/h4-5,8,22H,1-3,6-7H2,(H,25,26)(H,23,27,28)

Standard InChI Key:  PXBGCYWEALZWAZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1935262

   4-(8,10-Dioxo-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaen-15-yl)-4-oxobutanoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 376.37

Molecular Weight (Monoisotopic): 376.1059

AlogP: 2.74

#Rotatable Bonds: 4

Polar Surface Area: 116.33

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.04

CX Basic pKa: ┄

CX LogP: 2.20

CX LogD: -0.99

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: 0.34

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

Source(1):

• Scientific Literature