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ID: ALA3314941
Max Phase: Preclinical
Molecular Formula: C22H31NO
Molecular Weight: 325.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC/C=C\C#C/C=C\C=C\CC/C=C/C=C/C(=O)NCC(C)C
Standard InChI: InChI=1S/C22H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h6-7,10-13,16-19,21H,4-5,14-15,20H2,1-3H3,(H,23,24)/b7-6-,11-10-,13-12+,17-16+,19-18+
Standard InChI Key: UZBWCKBPXRODJT-UFDOCAHHSA-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: 325.50 | Molecular Weight (Monoisotopic): 325.2406 | AlogP: 5.12 | #Rotatable Bonds: 10 |
| 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: 5.94 | CX LogD: 5.94 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.26 | Np Likeness Score: 1.49 |
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):