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palmitoyl-L-valinolamide

ID: ALA2324493

PubChem CID: 58361168

Max Phase: Preclinical

Molecular Formula: C21H43NO2

Molecular Weight: 341.58

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: Palmitoyl-L-Valinolamide | Palmitoyl-L-Valinolamide|SCHEMBL2216615|CHEMBL2324493

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

Standard InChI:  InChI=1S/C21H43NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)22-20(18-23)19(2)3/h19-20,23H,4-18H2,1-3H3,(H,22,24)/t20-/m1/s1

Standard InChI Key:  CUAZSQYMXJAXLC-HXUWFJFHSA-N

Molfile:  

     RDKit          2D

 24 23  0  0  0  0  0  0  0  0999 V2000
   31.4536   -9.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8581   -8.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4495   -7.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8540   -7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6670   -7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0715   -7.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8845   -7.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2890   -8.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1021   -8.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5065   -7.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0980   -7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5024   -6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3155   -6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7200   -7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5330   -7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9375   -6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7547   -6.2997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.5266   -5.5959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.1655   -7.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9827   -7.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7592   -7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9420   -7.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.3890   -6.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3936   -7.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 19 17  1  1
 19 20  1  0
 19 21  1  0
 21 22  1  0
 20 23  1  0
 20 24  1  0
M  END

Alternative Forms

  1. Parent:

Associated Targets(Human)

PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Hypothalamus (65 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trpv1 Vanilloid receptor (3290 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Faah Anandamide amidohydrolase (3907 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 341.58Molecular Weight (Monoisotopic): 341.3294AlogP: 5.60#Rotatable Bonds: 17
Polar Surface Area: 49.33Molecular Species: NEUTRALHBA: 2HBD: 2
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 6.29CX LogD: 6.29
Aromatic Rings: Heavy Atoms: 24QED Weighted: 0.34Np Likeness Score: 0.20

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