ID: ALA4779803

Max Phase: Preclinical

Molecular Formula: C27H41NO3

Molecular Weight: 427.63

Molecule Type: Unknown

Representations

Canonical SMILES:  CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1ccc(OC)c(OC)c1

Standard InChI:  InChI=1S/C27H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(29)28-23-24-20-21-25(30-2)26(22-24)31-3/h5-6,8-9,11-12,20-22H,4,7,10,13-19,23H2,1-3H3,(H,28,29)/b6-5-,9-8-,12-11-

Standard InChI Key:  RNBXOFWTDUMHKR-AGRJPVHOSA-N

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

Properties

Molecular Weight: 427.63

Molecular Weight (Monoisotopic): 427.3086

AlogP: 6.91

#Rotatable Bonds: 17

Polar Surface Area: 47.56

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:

CX LogP: 6.89

CX LogD: 6.89

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.22

Np Likeness Score: 0.36

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