SID24792168

ID: ALA1467732

Chembl Id: CHEMBL1467732

Cas Number: 498535-52-7

PubChem CID: 2927161

Max Phase: Preclinical

Molecular Formula: C20H18N4O3S

Molecular Weight: 394.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccccc1N1C(=O)CC(Sc2n[nH]c(-c3ccccc3)n2)C1=O

Standard InChI:  InChI=1S/C20H18N4O3S/c1-2-27-15-11-7-6-10-14(15)24-17(25)12-16(19(24)26)28-20-21-18(22-23-20)13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3,(H,21,22,23)

Standard InChI Key:  ORXCHNBCYVEORW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1467732

   1-(2-ethoxyphenyl)-3-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-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: 394.46

Molecular Weight (Monoisotopic): 394.1100

AlogP: 3.29

#Rotatable Bonds: 6

Polar Surface Area: 88.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.25

CX Basic pKa: ┄

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: -1.30

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays