3-phenylthio-8-oxo-8H-acenaphtho[1,2-b]pyrrole-9-carbonitrile

ID: ALA1672074

Chembl Id: CHEMBL1672074

PubChem CID: 51003004

Max Phase: Preclinical

Molecular Formula: C21H10N2OS

Molecular Weight: 338.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CC1=C2C(=NC1=O)c1cccc3c(Sc4ccccc4)ccc2c13

Standard InChI:  InChI=1S/C21H10N2OS/c22-11-16-19-14-9-10-17(25-12-5-2-1-3-6-12)13-7-4-8-15(18(13)14)20(19)23-21(16)24/h1-10H

Standard InChI Key:  JSWCCVHZHCLNBP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1672074

   8-Oxo-3-phenylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carbonitrile

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: 338.39

Molecular Weight (Monoisotopic): 338.0514

AlogP: 4.61

#Rotatable Bonds: 2

Polar Surface Area: 53.22

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.69

Np Likeness Score: -0.80

References

1. Zhang Z, Wu G, Xie F, Song T, Chang X..  (2011)  3-Thiomorpholin-8-oxo-8H-acenaphtho[1,2-b]pyrrole-9-carbonitrile (S1) based molecules as potent, dual inhibitors of B-cell lymphoma 2 (Bcl-2) and myeloid cell leukemia sequence 1 (Mcl-1): structure-based design and structure-activity relationship studies.,  54  (4): [PMID:21235240] [10.1021/jm101181u]

Source

Source(1):

• Scientific Literature