N-(2-(3-(trifluoromethyl)phenylcarbamoyl)phenyl)thiophene-2-carboxamide

ID: ALA3718728

Chembl Id: CHEMBL3718728

PubChem CID: 24671974

Max Phase: Preclinical

Molecular Formula: C19H13F3N2O2S

Molecular Weight: 390.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1)c1cccs1

Standard InChI:  InChI=1S/C19H13F3N2O2S/c20-19(21,22)12-5-3-6-13(11-12)23-17(25)14-7-1-2-8-15(14)24-18(26)16-9-4-10-27-16/h1-11H,(H,23,25)(H,24,26)

Standard InChI Key:  MNZDBXKQLWJPSS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3718728

   N-[2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thiophene-2-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: 390.39

Molecular Weight (Monoisotopic): 390.0650

AlogP: 5.27

#Rotatable Bonds: 4

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.91

CX Basic pKa: ┄

CX LogP: 4.95

CX LogD: 4.95

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.64

Np Likeness Score: -2.18

References

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

Source

Source(1):

• Patent Bioactivity Data