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

ID: ALA1935263

Chembl Id: CHEMBL1935263

PubChem CID: 57390503

Max Phase: Preclinical

Molecular Formula: C25H25N3O4

Molecular Weight: 431.49

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H25N3O4/c1-3-28(4-2)19(30)11-10-18(29)13-8-9-17-16(12-13)20-22-21(24(31)27-25(22)32)14-6-5-7-15(14)23(20)26-17/h8-9,12,26H,3-7,10-11H2,1-2H3,(H,27,31,32)

Standard InChI Key:  XWLPNKSIHBKGCZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1935263

   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)-N,N-diethyl-4-oxobutanamide

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: 431.49

Molecular Weight (Monoisotopic): 431.1845

AlogP: 3.52

#Rotatable Bonds: 6

Polar Surface Area: 99.34

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.21

CX Basic pKa: ┄

CX LogP: 2.56

CX LogD: 2.49

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -0.22

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