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

ID: ALA1935266

Chembl Id: CHEMBL1935266

PubChem CID: 57390505

Max Phase: Preclinical

Molecular Formula: C27H21N3O4

Molecular Weight: 451.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCC(=O)N1C=CC=CC=C1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4

Standard InChI:  InChI=1S/C27H21N3O4/c31-20(10-11-21(32)30-12-3-1-2-4-13-30)15-8-9-19-18(14-15)22-24-23(26(33)29-27(24)34)16-6-5-7-17(16)25(22)28-19/h1-4,8-9,12-14,28H,5-7,10-11H2,(H,29,33,34)

Standard InChI Key:  JTJQVZLHHLYEPW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1935266

   15-[4-(Azepin-1-yl)-4-oxobutanoyl]-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

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: 451.48

Molecular Weight (Monoisotopic): 451.1532

AlogP: 4.08

#Rotatable Bonds: 4

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: 2.80

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: 0.16

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