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

ID: ALA3718178

Chembl Id: CHEMBL3718178

PubChem CID: 56593303

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)c1cccnc1

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

Standard InChI Key:  CABLZLANVVFNQB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3718178

   N-[2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-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: 3.51

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -1.84

References

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

2. Wilson KJ, Xiao J, Chen CZ, Huang Z, Agoulnik IU, Ferrer M, Southall N, Hu X, Zheng W, Xu X, Wang A, Myhr C, Barnaeva E, George ER, Agoulnik AI, Marugan JJ..  (2018)  Optimization of the first small-molecule relaxin/insulin-like family peptide receptor (RXFP1) agonists: Activation results in an antifibrotic gene expression profile.,  156  [PMID:30006176] [10.1016/j.ejmech.2018.06.008]

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data