(E)-3-(3,4-Dihydroxyphenyl)-N-dodecylacrylamide

ID: ALA4086693

Chembl Id: CHEMBL4086693

PubChem CID: 15086374

Max Phase: Preclinical

Molecular Formula: C21H33NO3

Molecular Weight: 347.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCNC(=O)/C=C/c1ccc(O)c(O)c1

Standard InChI:  InChI=1S/C21H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16-22-21(25)15-13-18-12-14-19(23)20(24)17-18/h12-15,17,23-24H,2-11,16H2,1H3,(H,22,25)/b15-13+

Standard InChI Key:  FLTBKOXKCMUTMG-FYWRMAATSA-N

Alternative Forms

1. Parent:

   

   ALA4086693

   (E)-3-(3,4-dihydroxyphenyl)-N-dodecylprop-2-enamide

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: 347.50

Molecular Weight (Monoisotopic): 347.2460

AlogP: 5.15

#Rotatable Bonds: 13

Polar Surface Area: 69.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.22

CX Basic pKa: ┄

CX LogP: 5.83

CX LogD: 5.82

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.26

Np Likeness Score: 0.35

References

1. Moosavi F, Hosseini R, Rajaian H, Silva T, Magalhães E Silva D, Saso L, Edraki N, Miri R, Borges F, Firuzi O..  (2017)  Derivatives of caffeic acid, a natural antioxidant, as the basis for the discovery of novel nonpeptidic neurotrophic agents.,  25  (12): [PMID:28495385] [10.1016/j.bmc.2017.04.026]

Source

Source(1):

• Scientific Literature