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ID: ALA2324493
PubChem CID: 58361168
Max Phase: Preclinical
Molecular Formula: C21H43NO2
Molecular Weight: 341.58
Molecule Type: Small molecule
Associated Items:
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
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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 |
Molecular Weight: 341.58 | Molecular Weight (Monoisotopic): 341.3294 | AlogP: 5.60 | #Rotatable Bonds: 17 |
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: 6.29 | CX LogD: 6.29 |
Aromatic Rings: ┄ | Heavy Atoms: 24 | QED Weighted: 0.34 | Np Likeness Score: 0.20 |
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] |
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