SID24804225

ID: ALA1464372

Chembl Id: CHEMBL1464372

PubChem CID: 1835925

Max Phase: Preclinical

Molecular Formula: C18H17N3O4S

Molecular Weight: 371.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nnc(S)n2-c2ccc3c(c2)OCCO3)cc1OC

Standard InChI:  InChI=1S/C18H17N3O4S/c1-22-13-5-3-11(9-15(13)23-2)17-19-20-18(26)21(17)12-4-6-14-16(10-12)25-8-7-24-14/h3-6,9-10H,7-8H2,1-2H3,(H,20,26)

Standard InChI Key:  BKKSNCRYGVQVQL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1464372

   4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione

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: 371.42

Molecular Weight (Monoisotopic): 371.0940

AlogP: 3.01

#Rotatable Bonds: 4

Polar Surface Area: 67.63

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.53

CX Basic pKa: 1.13

CX LogP: 2.78

CX LogD: 2.55

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -1.45

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays