SID4264920

ID: ALA1369053

Chembl Id: CHEMBL1369053

PubChem CID: 2218973

Max Phase: Preclinical

Molecular Formula: C23H20N4O3S2

Molecular Weight: 464.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2

Standard InChI:  InChI=1S/C23H20N4O3S2/c28-22(24-16-8-9-19-20(13-16)30-11-10-29-19)15-32-23-26-25-21(14-18-7-4-12-31-18)27(23)17-5-2-1-3-6-17/h1-9,12-13H,10-11,14-15H2,(H,24,28)

Standard InChI Key:  VZIWGYULYZFGIL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1369053

   N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[4-phenyl-5-(2-thienylmethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide

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: 464.57

Molecular Weight (Monoisotopic): 464.0977

AlogP: 4.42

#Rotatable Bonds: 7

Polar Surface Area: 78.27

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.72

CX Basic pKa: 1.39

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -2.68

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays