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ID: ALA3086844
Max Phase: Preclinical
Molecular Formula: C18H27NO
Molecular Weight: 273.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C/C=C/C=C/CC/C=C/C=C/C(=O)NCC(C)C
Standard InChI: InChI=1S/C18H27NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h4-9,12-15,17H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,7-6+,9-8+,13-12+,15-14+
Standard InChI Key: KVUKDCFEXVWYBN-FMBIJHKPSA-N
Associated Targets(Human)
CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)
RXFP3 Tchem Relaxin-3 receptor 1 (234 Activities)
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PTGER2 Tclin Prostanoid EP2 receptor (1730 Activities)
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HRH4 Tchem Histamine H4 receptor (3997 Activities)
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FSHR Tclin Follicle stimulating hormone receptor (234 Activities)
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PRLHR Tchem Prolactin-releasing peptide receptor (450 Activities)
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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)
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GPR151 Tbio Probable G-protein coupled receptor 151 (2 Activities)
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GPR132 Tchem Probable G-protein coupled receptor 132 (4 Activities)
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GPR55 Tclin G-protein coupled receptor 55 (1594 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: 273.42 | Molecular Weight (Monoisotopic): 273.2093 | AlogP: 4.34 | #Rotatable Bonds: 9 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.58 | CX LogD: 4.58 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.38 | Np Likeness Score: 1.03 |
References
| 1. Dossou KS, Devkota KP, Morton C, Egan JM, Lu G, Beutler JA, Moaddel R.. (2013) Identification of CB1/CB2 ligands from Zanthoxylum bungeanum., 76 (11): [PMID:24175626] [10.1021/np400478c] |
Source
Source(1):