(1-(2,4-dichloro-3-(trifluoromethyl)phenyl)-1H-1,2,3-triazol-4-yl)methanamine

ID: ALA5187745

Chembl Id: CHEMBL5187745

PubChem CID: 168283142

Max Phase: Preclinical

Molecular Formula: C10H7Cl2F3N4

Molecular Weight: 311.09

Names and Identifiers

Canonical SMILES:  NCc1cn(-c2ccc(Cl)c(C(F)(F)F)c2Cl)nn1

Standard InChI:  InChI=1S/C10H7Cl2F3N4/c11-6-1-2-7(9(12)8(6)10(13,14)15)19-4-5(3-16)17-18-19/h1-2,4H,3,16H2

Standard InChI Key:  LKILBOKPOXVKLK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5187745

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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: 311.09

Molecular Weight (Monoisotopic): 310.0000

AlogP: 3.05

#Rotatable Bonds: 2

Polar Surface Area: 56.73

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.97

CX LogP: 2.97

CX LogD: 2.30

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.93

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