N-(3-Methoxybenzyl)octadecanamide

ID: ALA4742239

Chembl Id: CHEMBL4742239

Cas Number: 1429659-99-3

PubChem CID: 71765532

Max Phase: Preclinical

Molecular Formula: C26H45NO2

Molecular Weight: 403.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)NCc1cccc(OC)c1

Standard InChI:  InChI=1S/C26H45NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26(28)27-23-24-19-18-20-25(22-24)29-2/h18-20,22H,3-17,21,23H2,1-2H3,(H,27,28)

Standard InChI Key:  SUYDJGAZOQXONR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4742239

   N-(3-methoxybenzyl)-octadecanamide

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: 403.65

Molecular Weight (Monoisotopic): 403.3450

AlogP: 7.57

#Rotatable Bonds: 19

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.13

CX LogD: 8.13

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.24

Np Likeness Score: -0.48

References

1. Singh N,Barnych B,Morisseau C,Wagner KM,Wan D,Takeshita A,Pham H,Xu T,Dandekar A,Liu JY,Hammock BD.  (2020)  N-Benzyl-linoleamide, a Constituent of Lepidium meyenii (Maca), Is an Orally Bioavailable Soluble Epoxide Hydrolase Inhibitor That Alleviates Inflammatory Pain.,  83  (12): [PMID:33320645] [10.1021/acs.jnatprod.0c00938]

Source

Source(1):

• Scientific Literature