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

ID: ALA1935256

Chembl Id: CHEMBL1935256

PubChem CID: 57392280

Max Phase: Preclinical

Molecular Formula: C21H15N5O3

Molecular Weight: 385.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cn1cncn1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4

Standard InChI:  InChI=1S/C21H15N5O3/c27-15(7-26-9-22-8-23-26)10-4-5-14-13(6-10)16-18-17(20(28)25-21(18)29)11-2-1-3-12(11)19(16)24-14/h4-6,8-9,24H,1-3,7H2,(H,25,28,29)

Standard InChI Key:  IGOCWSKTDTXNEB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1935256

   15-[2-(1,2,4-Triazol-1-yl)acetyl]-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: 385.38

Molecular Weight (Monoisotopic): 385.1175

AlogP: 2.17

#Rotatable Bonds: 3

Polar Surface Area: 109.74

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.21

CX Basic pKa: 2.22

CX LogP: 1.79

CX LogD: 1.73

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.41

Np Likeness Score: -0.45

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