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

ID: ALA2386022

Chembl Id: CHEMBL2386022

PubChem CID: 71697273

Max Phase: Preclinical

Molecular Formula: C19H18N6S3

Molecular Weight: 426.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=Cc1ccc(CSc2nnc(CSc3nc4nc(C)cc(C)n4n3)s2)cc1

Standard InChI:  InChI=1S/C19H18N6S3/c1-4-14-5-7-15(8-6-14)10-27-19-23-22-16(28-19)11-26-18-21-17-20-12(2)9-13(3)25(17)24-18/h4-9H,1,10-11H2,2-3H3

Standard InChI Key:  LSZWFOIRUIMYKZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2386022

   2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(4-ethenylphenyl)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: 426.60

Molecular Weight (Monoisotopic): 426.0755

AlogP: 4.82

#Rotatable Bonds: 7

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: 4.78

CX LogD: 4.78

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.39

Np Likeness Score: -2.48

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