SID17506393

ID: ALA1479446

Chembl Id: CHEMBL1479446

PubChem CID: 1313916

Max Phase: Preclinical

Molecular Formula: C21H21F3N2O2

Molecular Weight: 390.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NC(=O)C1CCCCC1

Standard InChI:  InChI=1S/C21H21F3N2O2/c22-21(23,24)15-9-6-10-16(13-15)25-20(28)17-11-4-5-12-18(17)26-19(27)14-7-2-1-3-8-14/h4-6,9-14H,1-3,7-8H2,(H,25,28)(H,26,27)

Standard InChI Key:  VULKPKSAGRKXDW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1479446

   2-[(cyclohexylcarbonyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide

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: 390.41

Molecular Weight (Monoisotopic): 390.1555

AlogP: 5.48

#Rotatable Bonds: 4

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.49

CX Basic pKa: ┄

CX LogP: 5.29

CX LogD: 5.29

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.73

Np Likeness Score: -1.79

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3.  (2015)  Modulators of the relaxin receptor 1, 

4. 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(3):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data