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

ID: ALA3237203

Chembl Id: CHEMBL3237203

PubChem CID: 90671296

Max Phase: Preclinical

Molecular Formula: C32H39ClN4O4S

Molecular Weight: 611.21

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C32H39ClN4O4S/c33-24-18-16-22(17-19-24)20-27(35-29(38)23-10-4-1-5-11-23)30(39)36-28(21-42)31(40)37(26-14-8-3-9-15-26)32(41)34-25-12-6-2-7-13-25/h1,4-5,10-11,16-20,25-26,28,42H,2-3,6-9,12-15,21H2,(H,34,41)(H,35,38)(H,36,39)/b27-20+

Standard InChI Key:  VSHPBAZOGNDQRV-NHFJDJAPSA-N

Alternative Forms

1. Parent:

   

   ALA3237203

   N-[(E)-1-(4-chlorophenyl)-3-[[1-[cyclohexyl(cyclohexylcarbamoyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-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: 611.21

Molecular Weight (Monoisotopic): 610.2381

AlogP: 5.73

#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: 5.66

CX LogD: 5.66

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: -0.92

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