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

ID: ALA1935252

Chembl Id: CHEMBL1935252

PubChem CID: 10200345

Max Phase: Preclinical

Molecular Formula: C23H23N3O3

Molecular Weight: 389.46

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H23N3O3/c1-3-26(4-2)11-17(27)12-8-9-16-15(10-12)18-20-19(22(28)25-23(20)29)13-6-5-7-14(13)21(18)24-16/h8-10,24H,3-7,11H2,1-2H3,(H,25,28,29)

Standard InChI Key:  ZRULQYQOFNOCQL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1935252

   15-[2-(Diethylamino)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: 389.46

Molecular Weight (Monoisotopic): 389.1739

AlogP: 3.22

#Rotatable Bonds: 5

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: 8.24

CX Basic pKa: 7.04

CX LogP: 2.73

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -0.11

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