N-{1-[cyclohexyl(cyclohexylcarbamoyl)amino]-1-oxo-3-sulfanylpropan-2-yl}-3-(4-methylphenyl)-2-(phenylformamido)prop-2-enamide

ID: ALA3237200

Chembl Id: CHEMBL3237200

PubChem CID: 90671294

Max Phase: Preclinical

Molecular Formula: C33H42N4O4S

Molecular Weight: 590.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NC(CS)C(=O)N(C(=O)NC2CCCCC2)C2CCCCC2)cc1

Standard InChI:  InChI=1S/C33H42N4O4S/c1-23-17-19-24(20-18-23)21-28(35-30(38)25-11-5-2-6-12-25)31(39)36-29(22-42)32(40)37(27-15-9-4-10-16-27)33(41)34-26-13-7-3-8-14-26/h2,5-6,11-12,17-21,26-27,29,42H,3-4,7-10,13-16,22H2,1H3,(H,34,41)(H,35,38)(H,36,39)/b28-21+

Standard InChI Key:  UNSGBMWVRCCEJL-SGWCAAJKSA-N

Alternative Forms

1. Parent:

   

   ALA3237200

   N-[(E)-3-[[1-[cyclohexyl(cyclohexylcarbamoyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-methylphenyl)-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: 590.79

Molecular Weight (Monoisotopic): 590.2927

AlogP: 5.38

#Rotatable Bonds: 9

Polar Surface Area: 107.61

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.96

CX Basic pKa:

CX LogP: 5.57

CX LogD: 5.57

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: -0.85

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