N-(2-(3-(trifluoromethyl)phenylcarbamoyl)phenyl)isonicotinamide

ID: ALA3719005

Chembl Id: CHEMBL3719005

PubChem CID: 52764307

Max Phase: Preclinical

Molecular Formula: C20H14F3N3O2

Molecular Weight: 385.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1)c1ccncc1

Standard InChI:  InChI=1S/C20H14F3N3O2/c21-20(22,23)14-4-3-5-15(12-14)25-19(28)16-6-1-2-7-17(16)26-18(27)13-8-10-24-11-9-13/h1-12H,(H,25,28)(H,26,27)

Standard InChI Key:  AYJGMYMIIVLLRL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3719005

   N-[2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-4-carboxamide

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: 385.35

Molecular Weight (Monoisotopic): 385.1038

AlogP: 4.61

#Rotatable Bonds: 4

Polar Surface Area: 71.09

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.28

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -1.79

References

1.  (2015)  Modulators of the relaxin receptor 1, 

Source

Source(1):

• Patent Bioactivity Data