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

ID: ALA3237205

Chembl Id: CHEMBL3237205

PubChem CID: 90671298

Max Phase: Preclinical

Molecular Formula: C35H46N4O4S

Molecular Weight: 618.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NC(CS)C(=O)N(C(=O)NC2CCCCC2)C2CCCCC2)cc1

Standard InChI:  InChI=1S/C35H46N4O4S/c1-24(2)26-20-18-25(19-21-26)22-30(37-32(40)27-12-6-3-7-13-27)33(41)38-31(23-44)34(42)39(29-16-10-5-11-17-29)35(43)36-28-14-8-4-9-15-28/h3,6-7,12-13,18-22,24,28-29,31,44H,4-5,8-11,14-17,23H2,1-2H3,(H,36,43)(H,37,40)(H,38,41)/b30-22+

Standard InChI Key:  DBDHOULMSSSSHN-JBASAIQMSA-N

Alternative Forms

1. Parent:

   

   ALA3237205

   N-[(E)-3-[[1-[cyclohexyl(cyclohexylcarbamoyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxo-1-(4-propan-2-ylphenyl)prop-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: 618.84

Molecular Weight (Monoisotopic): 618.3240

AlogP: 6.20

#Rotatable Bonds: 10

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: 6.30

CX LogD: 6.30

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.19

Np Likeness Score: -0.79

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