N-{2-[cyclohexyl(cyclohexylcarbamoyl)amino]-2-oxoethyl}-3-(4-fluorophenyl)-2-(phenylformamido)prop-2-enamide

ID: ALA3237197

Chembl Id: CHEMBL3237197

PubChem CID: 90671292

Max Phase: Preclinical

Molecular Formula: C31H37FN4O4

Molecular Weight: 548.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCC(=O)N(C(=O)NC1CCCCC1)C1CCCCC1)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1

Standard InChI:  InChI=1S/C31H37FN4O4/c32-24-18-16-22(17-19-24)20-27(35-29(38)23-10-4-1-5-11-23)30(39)33-21-28(37)36(26-14-8-3-9-15-26)31(40)34-25-12-6-2-7-13-25/h1,4-5,10-11,16-20,25-26H,2-3,6-9,12-15,21H2,(H,33,39)(H,34,40)(H,35,38)/b27-20+

Standard InChI Key:  HJUNDTRMQCCIOE-NHFJDJAPSA-N

Alternative Forms

1. Parent:

   

   ALA3237197

   N-[(E)-3-[[2-[cyclohexyl(cyclohexylcarbamoyl)amino]-2-oxoethyl]amino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]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: 548.66

Molecular Weight (Monoisotopic): 548.2799

AlogP: 4.92

#Rotatable Bonds: 8

Polar Surface Area: 107.61

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.86

CX Basic pKa:

CX LogP: 4.58

CX LogD: 4.58

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.41

Np Likeness Score: -1.21

References

1. Haseena banu B, Prasad KV, Bharathi K..  (2014)  Synthesis and biological evaluation of N-dehydrodipeptidyl-N,N'-dicyclohexylurea analogs.,  78  [PMID:24681067] [10.1016/j.ejmech.2014.03.037]

Source

Source(1):

• Scientific Literature