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

ID: ALA1935255

Chembl Id: CHEMBL1935255

PubChem CID: 10135674

Max Phase: Preclinical

Molecular Formula: C24H23N3O3

Molecular Weight: 401.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CN1CCCCC1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4

Standard InChI:  InChI=1S/C24H23N3O3/c28-18(12-27-9-2-1-3-10-27)13-7-8-17-16(11-13)19-21-20(23(29)26-24(21)30)14-5-4-6-15(14)22(19)25-17/h7-8,11,25H,1-6,9-10,12H2,(H,26,29,30)

Standard InChI Key:  JLAGYCMWCGSRDH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1935255

   15-(2-Piperidin-1-ylacetyl)-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: 401.47

Molecular Weight (Monoisotopic): 401.1739

AlogP: 3.36

#Rotatable Bonds: 3

Polar Surface Area: 82.27

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.25

CX Basic pKa: 7.16

CX LogP: 2.85

CX LogD: 2.84

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -0.25

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