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

ID: ALA2386017

Chembl Id: CHEMBL2386017

PubChem CID: 71696804

Max Phase: Preclinical

Molecular Formula: C17H15BrN6S3

Molecular Weight: 479.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)n2nc(SCc3nnc(SCc4ccc(Br)cc4)s3)nc2n1

Standard InChI:  InChI=1S/C17H15BrN6S3/c1-10-7-11(2)24-15(19-10)20-16(23-24)25-9-14-21-22-17(27-14)26-8-12-3-5-13(18)6-4-12/h3-7H,8-9H2,1-2H3

Standard InChI Key:  VEGQHSIULKWCSQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2386017

   2-[(4-Bromophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-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: 479.45

Molecular Weight (Monoisotopic): 477.9704

AlogP: 4.94

#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: 4.81

CX LogD: 4.81

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.36

Np Likeness Score: -2.83

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