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

ID: ALA3237195

Chembl Id: CHEMBL3237195

PubChem CID: 90671290

Max Phase: Preclinical

Molecular Formula: C32H40N4O5

Molecular Weight: 560.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCC(=O)N(C(=O)NC2CCCCC2)C2CCCCC2)cc1

Standard InChI:  InChI=1S/C32H40N4O5/c1-41-27-19-17-23(18-20-27)21-28(35-30(38)24-11-5-2-6-12-24)31(39)33-22-29(37)36(26-15-9-4-10-16-26)32(40)34-25-13-7-3-8-14-25/h2,5-6,11-12,17-21,25-26H,3-4,7-10,13-16,22H2,1H3,(H,33,39)(H,34,40)(H,35,38)/b28-21+

Standard InChI Key:  WGUYUYSGBWRPFQ-SGWCAAJKSA-N

Alternative Forms

1. Parent:

   

   ALA3237195

   N-[(E)-3-[[2-[cyclohexyl(cyclohexylcarbamoyl)amino]-2-oxoethyl]amino]-1-(4-methoxyphenyl)-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: 560.70

Molecular Weight (Monoisotopic): 560.2999

AlogP: 4.79

#Rotatable Bonds: 9

Polar Surface Area: 116.84

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.89

CX Basic pKa:

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.38

Np Likeness Score: -0.99

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