1-(2,4-dichloro-3-(trifluoromethyl)phenyl)-1H-1,2,3-triazole

ID: ALA5178575

Chembl Id: CHEMBL5178575

PubChem CID: 146438044

Max Phase: Preclinical

Molecular Formula: C9H4Cl2F3N3

Molecular Weight: 282.05

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1c(Cl)ccc(-n2ccnn2)c1Cl

Standard InChI:  InChI=1S/C9H4Cl2F3N3/c10-5-1-2-6(17-4-3-15-16-17)8(11)7(5)9(12,13)14/h1-4H

Standard InChI Key:  XVFXHCLMGYJAQI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5178575

   ---

2. Alternative Forms:

   

   ALA5178575

   ---

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: 282.05

Molecular Weight (Monoisotopic): 280.9734

AlogP: 3.59

#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: 3.76

CX LogD: 3.76

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.80

Np Likeness Score: -1.48

References

1. Bayle ED, Svensson F, Atkinson BN, Steadman D, Willis NJ, Woodward HL, Whiting P, Vincent JP, Fish PV..  (2021)  Carboxylesterase Notum Is a Druggable Target to Modulate Wnt Signaling.,  64  (8.0): [PMID:33783220] [10.1021/acs.jmedchem.0c01974]

2. 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