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

ID: ALA1935258

Chembl Id: CHEMBL1935258

PubChem CID: 57395797

Max Phase: Preclinical

Molecular Formula: C24H20F3N3O7

Molecular Weight: 405.41

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H19N3O5.C2HF3O2/c1-25(9-16(27)28)8-15(26)10-5-6-14-13(7-10)17-19-18(21(29)24-22(19)30)11-3-2-4-12(11)20(17)23-14;3-2(4,5)1(6)7/h5-7,23H,2-4,8-9H2,1H3,(H,27,28)(H,24,29,30);(H,6,7)

Standard InChI Key:  GMJPDNSTWPLDIH-UHFFFAOYSA-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: 405.41

Molecular Weight (Monoisotopic): 405.1325

AlogP: 1.89

#Rotatable Bonds: 5

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: 5.85

CX LogP: -0.05

CX LogD: -1.42

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: 0.00

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