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

ID: ALA3980962

PubChem CID: 134157809

Max Phase: Preclinical

Molecular Formula: C27H19F3N6O

Molecular Weight: 500.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cn1nnc(-c2ccnc(C(F)(F)F)c2)c1-c1ccccc1)Nc1ccc(-c2ccccc2)cn1

Standard InChI:  InChI=1S/C27H19F3N6O/c28-27(29,30)22-15-20(13-14-31-22)25-26(19-9-5-2-6-10-19)36(35-34-25)17-24(37)33-23-12-11-21(16-32-23)18-7-3-1-4-8-18/h1-16H,17H2,(H,32,33,37)

Standard InChI Key:  AULPWQWMNBTWCD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    9.7902  -12.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9521   -8.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1151  -10.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9486   -8.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8005  -10.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5083  -12.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478   -9.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957   -8.8313    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907   -8.4766    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  9 15  2  0
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 19 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3980962

   ---

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: 500.48

Molecular Weight (Monoisotopic): 500.1572

AlogP: 5.73

#Rotatable Bonds: 6

Polar Surface Area: 85.59

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.76

CX Basic pKa: 3.57

CX LogP: 5.60

CX LogD: 5.60

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -1.54

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