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

ID: ALA3237199

Chembl Id: CHEMBL3237199

PubChem CID: 86288711

Max Phase: Preclinical

Molecular Formula: C32H40N4O4S

Molecular Weight: 576.76

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C32H40N4O4S/c37-29(24-15-7-2-8-16-24)34-27(21-23-13-5-1-6-14-23)30(38)35-28(22-41)31(39)36(26-19-11-4-12-20-26)32(40)33-25-17-9-3-10-18-25/h1-2,5-8,13-16,21,25-26,28,41H,3-4,9-12,17-20,22H2,(H,33,40)(H,34,37)(H,35,38)/b27-21+

Standard InChI Key:  WFYCPDPQFJDEOL-SZXQPVLSSA-N

Alternative Forms

1. Parent:

   

   ALA3237199

   N-[(E)-3-[[1-[cyclohexyl(cyclohexylcarbamoyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxo-1-phenylprop-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: 576.76

Molecular Weight (Monoisotopic): 576.2770

AlogP: 5.08

#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: 5.06

CX LogD: 5.06

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.25

Np Likeness Score: -0.78

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