(E)-2-((2-bromo-4-((4-oxo-2-thioxothiazolidin-5-ylidene)methyl)phenoxy)methyl)benzonitrile

ID: ALA4525600

Chembl Id: CHEMBL4525600

PubChem CID: 1364297

Max Phase: Preclinical

Molecular Formula: C18H11BrN2O2S2

Molecular Weight: 431.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccccc1COc1ccc(/C=C2/SC(=S)NC2=O)cc1Br

Standard InChI:  InChI=1S/C18H11BrN2O2S2/c19-14-7-11(8-16-17(22)21-18(24)25-16)5-6-15(14)23-10-13-4-2-1-3-12(13)9-20/h1-8H,10H2,(H,21,22,24)/b16-8+

Standard InChI Key:  CSEJUXAYIHUUCJ-LZYBPNLTSA-N

Alternative Forms

1. Parent:

   

   ALA4525600

   2-[[2-bromo-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 431.34

Molecular Weight (Monoisotopic): 429.9445

AlogP: 4.39

#Rotatable Bonds: 4

Polar Surface Area: 62.12

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.93

CX Basic pKa: ┄

CX LogP: 4.93

CX LogD: 3.10

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -1.72

References

1.  (2012)  Entpd5 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data