SID22413224

ID: ALA1393775

Chembl Id: CHEMBL1393775

PubChem CID: 843893

Max Phase: Preclinical

Molecular Formula: C11H15N3S2

Molecular Weight: 253.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccsc1-c1nnc(S)n1CC(C)C

Standard InChI:  InChI=1S/C11H15N3S2/c1-7(2)6-14-10(12-13-11(14)15)9-8(3)4-5-16-9/h4-5,7H,6H2,1-3H3,(H,13,15)

Standard InChI Key:  IMWGXVPWTZIDRL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1393775

   4-isobutyl-5-(3-methyl-2-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: 253.40

Molecular Weight (Monoisotopic): 253.0707

AlogP: 3.26

#Rotatable Bonds: 3

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: 8.07

CX Basic pKa: 0.98

CX LogP: 3.46

CX LogD: 3.37

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.85

Np Likeness Score: -2.30

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays