2-((5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylthio)methyl)-5-(3-methylbenzylthio)-1,3,4-thiadiazole

ID: ALA2386025

Chembl Id: CHEMBL2386025

PubChem CID: 71698284

Max Phase: Preclinical

Molecular Formula: C18H18N6S3

Molecular Weight: 414.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(CSc2nnc(CSc3nc4nc(C)cc(C)n4n3)s2)c1

Standard InChI:  InChI=1S/C18H18N6S3/c1-11-5-4-6-14(7-11)9-26-18-22-21-15(27-18)10-25-17-20-16-19-12(2)8-13(3)24(16)23-17/h4-8H,9-10H2,1-3H3

Standard InChI Key:  OPNBQWOTIANVSR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2386025

   2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole

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: 414.59

Molecular Weight (Monoisotopic): 414.0755

AlogP: 4.49

#Rotatable Bonds: 6

Polar Surface Area: 68.86

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.56

CX LogD: 4.56

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.43

Np Likeness Score: -2.95

References

1. Luo Y, Zhang S, Liu ZJ, Chen W, Fu J, Zeng QF, Zhu HL..  (2013)  Synthesis and antimicrobical evaluation of a novel class of 1,3,4-thiadiazole: derivatives bearing 1,2,4-triazolo[1,5-a]pyrimidine moiety.,  64  [PMID:23644188] [10.1016/j.ejmech.2013.04.014]

Source

Source(1):

• Scientific Literature