N-Benzylicosa-5Z,8Z,11Z,14Z,17Z-pentaenamide

ID: ALA4783862

Chembl Id: CHEMBL4783862

PubChem CID: 162516979

Max Phase: Preclinical

Molecular Formula: C27H37NO

Molecular Weight: 391.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccccc1

Standard InChI:  InChI=1S/C27H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(29)28-25-26-22-19-18-20-23-26/h3-4,6-7,9-10,12-13,15-16,18-20,22-23H,2,5,8,11,14,17,21,24-25H2,1H3,(H,28,29)/b4-3-,7-6-,10-9-,13-12-,16-15-

Standard InChI Key:  VIMYRMWXQWTCCQ-JLNKQSITSA-N

Alternative Forms

1. Parent:

   

   ALA4783862

   ---

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: 391.60

Molecular Weight (Monoisotopic): 391.2875

AlogP: 7.22

#Rotatable Bonds: 15

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: 7.37

CX LogD: 7.37

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.25

Np Likeness Score: 0.23

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