SID17386726

ID: ALA1377099

Chembl Id: CHEMBL1377099

PubChem CID: 1818178

Max Phase: Preclinical

Molecular Formula: C18H18N6OS3

Molecular Weight: 430.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(CSc2nnc(CSc3nc4nc(C)cc(C)n4n3)s2)c1

Standard InChI:  InChI=1S/C18H18N6OS3/c1-11-7-12(2)24-16(19-11)20-17(23-24)26-10-15-21-22-18(28-15)27-9-13-5-4-6-14(8-13)25-3/h4-8H,9-10H2,1-3H3

Standard InChI Key:  UGEUNXISLGGFQR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1377099

   2-[({5-[(3-Methoxybenzyl)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: 430.58

Molecular Weight (Monoisotopic): 430.0704

AlogP: 4.19

#Rotatable Bonds: 7

Polar Surface Area: 78.09

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.40

Np Likeness Score: -2.78

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