(S)-1-(2-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-cyclopenta[a]pyrrolo[3,4-c]carbazol-10-yl)-2-oxoethyl)pyrrolidine-2-carboxylic acid 2,2,2-trifluoroacetic acid

ID: ALA1935261

Chembl Id: CHEMBL1935261

PubChem CID: 57402779

Max Phase: Preclinical

Molecular Formula: C26H22F3N3O7

Molecular Weight: 431.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CN1CCC[C@H]1C(=O)O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C24H21N3O5.C2HF3O2/c28-17(10-27-8-2-5-16(27)24(31)32)11-6-7-15-14(9-11)18-20-19(22(29)26-23(20)30)12-3-1-4-13(12)21(18)25-15;3-2(4,5)1(6)7/h6-7,9,16,25H,1-5,8,10H2,(H,31,32)(H,26,29,30);(H,6,7)/t16-;/m0./s1

Standard InChI Key:  RVSDNDOCHHXLJS-NTISSMGPSA-N

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: 431.45

Molecular Weight (Monoisotopic): 431.1481

AlogP: 2.43

#Rotatable Bonds: 4

Polar Surface Area: 119.57

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.04

CX Basic pKa: 6.74

CX LogP: -0.08

CX LogD: -0.73

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: 0.01

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