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ID: ALA2387183
Max Phase: Preclinical
Molecular Formula: C22H34N2O2
Molecular Weight: 358.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCn1c2c(cc(C(=O)NC3CCCCC3)c1=O)CCCCCC2
Standard InChI: InChI=1S/C22H34N2O2/c1-2-3-15-24-20-14-10-5-4-7-11-17(20)16-19(22(24)26)21(25)23-18-12-8-6-9-13-18/h16,18H,2-15H2,1H3,(H,23,25)
Standard InChI Key: IVUOVVRJRKZZQF-UHFFFAOYSA-N
Associated Targets(Human)
Cannabinoid CB2 receptor 16942 Activities
Cannabinoid CB1 receptor 20913 Activities
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Associated Targets(non-human)
Cannabinoid CB1 receptor 739 Activities
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Cannabinoid CB2 receptor 862 Activities
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Mus musculus 284745 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: 358.53 | Molecular Weight (Monoisotopic): 358.2620 | AlogP: 4.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.10 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.21 | CX LogD: 4.21 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.85 | Np Likeness Score: -1.00 |
References
| 1. Kusakabe K, Iso Y, Tada Y, Sakagami M, Morioka Y, Chomei N, Shinonome S, Kawamoto K, Takenaka H, Yasui K, Hamana H, Hanasaki K.. (2013) Selective CB2 agonists with anti-pruritic activity: discovery of potent and orally available bicyclic 2-pyridones., 21 (11): [PMID:23623258] [10.1016/j.bmc.2013.03.030] |
Source
Source(1):