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

ID: ALA3237198

Chembl Id: CHEMBL3237198

PubChem CID: 90671293

Max Phase: Preclinical

Molecular Formula: C34H44N4O4

Molecular Weight: 572.75

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C34H44N4O4/c1-24(2)26-20-18-25(19-21-26)22-30(37-32(40)27-12-6-3-7-13-27)33(41)35-23-31(39)38(29-16-10-5-11-17-29)34(42)36-28-14-8-4-9-15-28/h3,6-7,12-13,18-22,24,28-29H,4-5,8-11,14-17,23H2,1-2H3,(H,35,41)(H,36,42)(H,37,40)/b30-22+

Standard InChI Key:  NSQNHTNEZMLFRD-JBASAIQMSA-N

Alternative Forms

1. Parent:

   

   ALA3237198

   N-[(E)-3-[[2-[cyclohexyl(cyclohexylcarbamoyl)amino]-2-oxoethyl]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: 572.75

Molecular Weight (Monoisotopic): 572.3363

AlogP: 5.90

#Rotatable Bonds: 9

Polar Surface Area: 107.61

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.98

CX Basic pKa:

CX LogP: 5.69

CX LogD: 5.69

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.33

Np Likeness Score: -1.00

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