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

ID: ALA3968025

PubChem CID: 134150710

Max Phase: Preclinical

Molecular Formula: C30H22N6O

Molecular Weight: 482.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cn1nnc(-c2ccncc2)c1-c1cccc2ccccc12)Nc1ccc(-c2ccccc2)cn1

Standard InChI:  InChI=1S/C30H22N6O/c37-28(33-27-14-13-24(19-32-27)21-7-2-1-3-8-21)20-36-30(29(34-35-36)23-15-17-31-18-16-23)26-12-6-10-22-9-4-5-11-25(22)26/h1-19H,20H2,(H,32,33,37)

Standard InChI Key:  KVIGWEJPUMMRKI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3968025

   ---

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: 482.55

Molecular Weight (Monoisotopic): 482.1855

AlogP: 5.86

#Rotatable Bonds: 6

Polar Surface Area: 85.59

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.76

CX Basic pKa: 3.79

CX LogP: 5.33

CX LogD: 5.33

Aromatic Rings: 6

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -1.44

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