N-(4-hexylphenyl)cinnamamide

ID: ALA235276

Chembl Id: CHEMBL235276

PubChem CID: 23635852

Max Phase: Preclinical

Molecular Formula: C21H25NO

Molecular Weight: 307.44

Molecule Type: Small molecule

Names and Identifiers

Synonyms: N-(4-Hexylphenyl)Cinnamamide | Substituted Acrylamide, 7e|N-(4-hexylphenyl)cinnamamide|CHEMBL235276|BDBM18850|PD135830|(2E)-N-(4-hexylphenyl)-3-phenylprop-2-enamide

Canonical SMILES:  CCCCCCc1ccc(NC(=O)/C=C/c2ccccc2)cc1

Standard InChI:  InChI=1S/C21H25NO/c1-2-3-4-6-11-19-12-15-20(16-13-19)22-21(23)17-14-18-9-7-5-8-10-18/h5,7-10,12-17H,2-4,6,11H2,1H3,(H,22,23)/b17-14+

Standard InChI Key:  LCJIJNGNUXKGNQ-SAPNQHFASA-N

Alternative Forms

1. Parent:

   

   ALA235276

   N-(4-hexylphenyl)cinnamamide

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: 307.44

Molecular Weight (Monoisotopic): 307.1936

AlogP: 5.46

#Rotatable Bonds: 8

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.31

CX LogD: 6.31

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.51

Np Likeness Score: -0.40

References

1. Arnold LA, Kosinski A, Estébanez-Perpiñá E, Fletterick RJ, Guy RK..  (2007)  Inhibitors of the interaction of a thyroid hormone receptor and coactivators: preliminary structure-activity relationships.,  50  (22): [PMID:17918822] [10.1021/jm070556y]

Source

Source(1):

• Scientific Literature