2-(5-phenyl-4-(2-(trifluoromethyl)phenyl)-1H-1,2,3-triazol-1-yl)-N-(5-phenylpyridin-2-yl)acetamide

ID: ALA3986815

PubChem CID: 134156480

Max Phase: Preclinical

Molecular Formula: C28H20F3N5O

Molecular Weight: 499.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cn1nnc(-c2ccccc2C(F)(F)F)c1-c1ccccc1)Nc1ccc(-c2ccccc2)cn1

Standard InChI:  InChI=1S/C28H20F3N5O/c29-28(30,31)23-14-8-7-13-22(23)26-27(20-11-5-2-6-12-20)36(35-34-26)18-25(37)33-24-16-15-21(17-32-24)19-9-3-1-4-10-19/h1-17H,18H2,(H,32,33,37)

Standard InChI Key:  XUKQUOPTNWPWMF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3986815

   ---

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: 499.50

Molecular Weight (Monoisotopic): 499.1620

AlogP: 6.33

#Rotatable Bonds: 6

Polar Surface Area: 72.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.76

CX Basic pKa: 3.57

CX LogP: 6.43

CX LogD: 6.43

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: -1.51

References

1. You L, Zhang C, Yarravarapu N, Morlock L, Wang X, Zhang L, Williams NS, Lum L, Chen C..  (2016)  Development of a triazole class of highly potent Porcn inhibitors.,  26  (24): [PMID:27876319] [10.1016/j.bmcl.2016.11.012]

Source

Source(1):

• Scientific Literature