6-(4-methoxyphenyl)-5-phenyl-N-[2-(2-pyridyl)ethyl]hept-5-enamide

ID: ALA4636695

Chembl Id: CHEMBL4636695

PubChem CID: 156012750

Max Phase: Preclinical

Molecular Formula: C27H30N2O2

Molecular Weight: 414.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(/C(C)=C(\CCCC(=O)NCCc2ccccn2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C27H30N2O2/c1-21(22-14-16-25(31-2)17-15-22)26(23-9-4-3-5-10-23)12-8-13-27(30)29-20-18-24-11-6-7-19-28-24/h3-7,9-11,14-17,19H,8,12-13,18,20H2,1-2H3,(H,29,30)/b26-21+

Standard InChI Key:  WQIJLHZEPPNDQL-YYADALCUSA-N

Alternative Forms

1. Parent:

   

   ALA4636695

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 414.55

Molecular Weight (Monoisotopic): 414.2307

AlogP: 5.55

#Rotatable Bonds: 10

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.55

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -0.81

References

1. Imran Ahamad M, Prakash R, John AA, Wani Z, Yadav D, Bawankule DU, Luqman S, Khan F, Singh D, Gupta A..  (2020)  Induced osteoblast differentiation by amide derivatives of stilbene: The possible osteogenic agents.,  30  (11): [PMID:32247734] [10.1016/j.bmcl.2020.127138]

Source

Source(1):

• Scientific Literature