SID17386633

ID: ALA1402848

Chembl Id: CHEMBL1402848

PubChem CID: 1018104

Max Phase: Preclinical

Molecular Formula: C17H15ClN6S3

Molecular Weight: 435.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4Cl)s3)nc2n1

Standard InChI:  InChI=1S/C17H15ClN6S3/c1-10-7-11(2)24-15(19-10)20-16(23-24)25-9-14-21-22-17(27-14)26-8-12-5-3-4-6-13(12)18/h3-7H,8-9H2,1-2H3

Standard InChI Key:  XEBBBFYGXJGWGS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1402848

   2-[({5-[(2-Chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}methyl)sulfanyl]-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine

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: 435.00

Molecular Weight (Monoisotopic): 434.0209

AlogP: 4.83

#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: 4.65

CX LogD: 4.65

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.40

Np Likeness Score: -3.01

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays