3-((2-chloro-6-fluorobenzyl)thio)-5-(p-tolyl)thiazolo[2,3-c][1,2,4]triazole

ID: ALA5285528

Chembl Id: CHEMBL5285528

Max Phase: Preclinical

Molecular Formula: C18H13ClFN3S2

Molecular Weight: 389.91

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2csc3nnc(SCc4c(F)cccc4Cl)n23)cc1

Standard InChI:  InChI=1S/C18H13ClFN3S2/c1-11-5-7-12(8-6-11)16-10-25-18-22-21-17(23(16)18)24-9-13-14(19)3-2-4-15(13)20/h2-8,10H,9H2,1H3

Standard InChI Key:  DTDZVRUNZVEBLE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285528

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 389.91

Molecular Weight (Monoisotopic): 389.0223

AlogP: 5.85

#Rotatable Bonds: 4

Polar Surface Area: 30.19

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.59

CX LogD: 5.59

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.41

Np Likeness Score: -2.62

References

1. Xu Y..  (2016)  Recent Progress on Bile Acid Receptor Modulators for Treatment of Metabolic Diseases.,  59  (14): [PMID:26878262] [10.1021/acs.jmedchem.5b00342]

Source

Source(1):

• Scientific Literature