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

ID: ALA3237206

Chembl Id: CHEMBL3237206

PubChem CID: 90671299

Max Phase: Preclinical

Molecular Formula: C33H42N4O6S

Molecular Weight: 622.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)NC(CS)C(=O)N(C(=O)NC2CCCCC2)C2CCCCC2)ccc1O

Standard InChI:  InChI=1S/C33H42N4O6S/c1-43-29-20-22(17-18-28(29)38)19-26(35-30(39)23-11-5-2-6-12-23)31(40)36-27(21-44)32(41)37(25-15-9-4-10-16-25)33(42)34-24-13-7-3-8-14-24/h2,5-6,11-12,17-20,24-25,27,38,44H,3-4,7-10,13-16,21H2,1H3,(H,34,42)(H,35,39)(H,36,40)/b26-19+

Standard InChI Key:  RORILPYENIJWTA-LGUFXXKBSA-N

Alternative Forms

1. Parent:

   

   ALA3237206

   N-[(E)-3-[[1-[cyclohexyl(cyclohexylcarbamoyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxy-3-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: 622.79

Molecular Weight (Monoisotopic): 622.2825

AlogP: 4.79

#Rotatable Bonds: 10

Polar Surface Area: 137.07

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.56

CX Basic pKa:

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.19

Np Likeness Score: -0.53

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