stearoyl-L-valinolamide

ID: ALA2324495

Chembl Id: CHEMBL2324495

PubChem CID: 58361178

Max Phase: Preclinical

Molecular Formula: C23H47NO2

Molecular Weight: 369.63

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H47NO2/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/h21-22,25H,4-20H2,1-3H3,(H,24,26)/t22-/m1/s1

Standard InChI Key:  MMCXZFJBICWBED-JOCHJYFZSA-N

Alternative Forms

1. Parent:

   

   ALA2324495

   N-[(2S)-1-hydroxy-3-methylbutan-2-yl]octadecanamide

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

Calculated Properties

Molecular Weight: 369.63

Molecular Weight (Monoisotopic): 369.3607

AlogP: 6.38

#Rotatable Bonds: 19

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: 7.18

CX LogD: 7.18

Aromatic Rings: ┄

Heavy Atoms: 26

QED Weighted: 0.26

Np Likeness Score: 0.18

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