1-(2,3,4-trichlorophenyl)-1H-1,2,3-triazole

ID: ALA5207589

Chembl Id: CHEMBL5207589

PubChem CID: 151882970

Max Phase: Preclinical

Molecular Formula: C8H4Cl3N3

Molecular Weight: 248.50

Names and Identifiers

Canonical SMILES:  Clc1ccc(-n2ccnn2)c(Cl)c1Cl

Standard InChI:  InChI=1S/C8H4Cl3N3/c9-5-1-2-6(8(11)7(5)10)14-4-3-12-13-14/h1-4H

Standard InChI Key:  SPCKDTZYQJUULE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5207589

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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: 248.50

Molecular Weight (Monoisotopic): 246.9471

AlogP: 3.23

#Rotatable Bonds: 1

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.44

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.73

Np Likeness Score: -1.64

References

1. Willis NJ, Mahy W, Sipthorp J, Zhao Y, Woodward HL, Atkinson BN, Bayle ED, Svensson F, Frew S, Jeganathan F, Monaghan A, Benvegnù S, Jolly S, Vecchia L, Ruza RR, Kjær S, Howell S, Snijders AP, Bictash M, Salinas PC, Vincent JP, Jones EY, Whiting P, Fish PV..  (2022)  Design of a Potent, Selective, and Brain-Penetrant Inhibitor of Wnt-Deactivating Enzyme Notum by Optimization of a Crystallographic Fragment Hit.,  65  (10.0): [PMID:35536179] [10.1021/acs.jmedchem.2c00162]

Source

Source(1):

• Scientific Literature