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ID: ALA3314943
Max Phase: Preclinical
Molecular Formula: C21H35NO
Molecular Weight: 317.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC/C=C/C/C=C/CCC/C=C/C=C/C(=O)NCC(C)CC
Standard InChI: InChI=1S/C21H35NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22-19-20(3)5-2/h7-8,10-11,15-18,20H,4-6,9,12-14,19H2,1-3H3,(H,22,23)/b8-7+,11-10+,16-15+,18-17+
Standard InChI Key: HGYPPGZPVQBDIS-UWKXONKZSA-N
Associated Targets(Human)
Cannabinoid CB2 receptor 16942 Activities
Cannabinoid CB1 receptor 20913 Activities
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Anandamide amidohydrolase 3465 Activities
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U-937 7138 Activities
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Associated Targets(non-human)
Monoglyceride lipase 234 Activities
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 317.52 | Molecular Weight (Monoisotopic): 317.2719 | AlogP: 5.73 | #Rotatable Bonds: 13 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.27 | CX LogD: 6.27 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.20 | Np Likeness Score: 1.20 |
References
| 1. Hajdu Z, Nicolussi S, Rau M, Lorántfy L, Forgo P, Hohmann J, Csupor D, Gertsch J.. (2014) Identification of endocannabinoid system-modulating N-alkylamides from Heliopsis helianthoides var. scabra and Lepidium meyenii., 77 (7): [PMID:24972328] [10.1021/np500292g] |
Source
Source(1):