SID24797609

ID: ALA1565820

Chembl Id: CHEMBL1565820

PubChem CID: 1767887

Max Phase: Preclinical

Molecular Formula: C13H19N3S2

Molecular Weight: 281.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCn1c(S)nnc1-c1csc(CCC)c1

Standard InChI:  InChI=1S/C13H19N3S2/c1-3-5-7-16-12(14-15-13(16)17)10-8-11(6-4-2)18-9-10/h8-9H,3-7H2,1-2H3,(H,15,17)

Standard InChI Key:  NSQOMZQFSFJLBA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1565820

   4-butyl-5-(5-propyl-3-thienyl)-4H-1,2,4-triazol-3-yl hydrosulfide

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: 281.45

Molecular Weight (Monoisotopic): 281.1020

AlogP: 4.05

#Rotatable Bonds: 6

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.13

CX Basic pKa: 1.35

CX LogP: 4.56

CX LogD: 4.49

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.81

Np Likeness Score: -2.21

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays