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

ID: ALA2386024

Chembl Id: CHEMBL2386024

PubChem CID: 71697275

Max Phase: Preclinical

Molecular Formula: C18H17N7O2S3

Molecular Weight: 459.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)n2nc(SCc3nnc(SCc4ccc(C)c([N+](=O)[O-])c4)s3)nc2n1

Standard InChI:  InChI=1S/C18H17N7O2S3/c1-10-4-5-13(7-14(10)25(26)27)8-29-18-22-21-15(30-18)9-28-17-20-16-19-11(2)6-12(3)24(16)23-17/h4-7H,8-9H2,1-3H3

Standard InChI Key:  RBNSEJNVJRZVTN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2386024

   2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(4-methyl-3-nitrophenyl)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: 459.58

Molecular Weight (Monoisotopic): 459.0606

AlogP: 4.39

#Rotatable Bonds: 7

Polar Surface Area: 112.00

Molecular Species: NEUTRAL

HBA: 11

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.23

Np Likeness Score: -2.94

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