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

ID: ALA2386021

Chembl Id: CHEMBL2386021

PubChem CID: 71697272

Max Phase: Preclinical

Molecular Formula: C17H15N7O2S3

Molecular Weight: 445.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)n2nc(SCc3nnc(SCc4cccc([N+](=O)[O-])c4)s3)nc2n1

Standard InChI:  InChI=1S/C17H15N7O2S3/c1-10-6-11(2)23-15(18-10)19-16(22-23)27-9-14-20-21-17(29-14)28-8-12-4-3-5-13(7-12)24(25)26/h3-7H,8-9H2,1-2H3

Standard InChI Key:  SPBGIEBTEQNBDG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2386021

   2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(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: 445.56

Molecular Weight (Monoisotopic): 445.0449

AlogP: 4.09

#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: 3.98

CX LogD: 3.98

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.24

Np Likeness Score: -3.07

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