ID: ALA2324496

Max Phase: Preclinical

Molecular Formula: C23H45NO2

Molecular Weight: 367.62

Molecule Type: Small molecule

Representations

Synonyms (1): Elaidoyl-L-Valinolamide
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCCCCCC/C=C/CCCCCCCC(=O)N[C@H](CO)C(C)C

Standard InChI:  InChI=1S/C23H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)24-22(20-25)21(2)3/h11-12,21-22,25H,4-10,13-20H2,1-3H3,(H,24,26)/b12-11+/t22-/m1/s1

Standard InChI Key:  FCFWNUVBSVWFHR-VDZCTEQFSA-N

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

Properties

Molecular Weight: 367.62

Molecular Weight (Monoisotopic): 367.3450

AlogP: 6.16

#Rotatable Bonds: 18

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.81

CX LogD: 6.81

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.23

Np Likeness Score: 0.59

References

1. Avraham Y, Katzhendler J, Vorobeiv L, Merchavia S, Listman C, Kunkes E, Harfoush F, Salameh S, Ezra AF, Grigoriadis NC, Berry EM, Najajreh Y..  (2013)  Novel acylethanolamide derivatives that modulate body weight through enhancement of hypothalamic pro-opiomelanocortin (POMC) and/or decreased neuropeptide Y (NPY).,  56  (5): [PMID:23384387] [10.1021/jm300484d]

Source

Source(1):

• Scientific Literature