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ID: ALA2381810
Max Phase: Preclinical
Molecular Formula: C22H34N4O2
Molecular Weight: 386.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(C(C)(C)C)cc12
Standard InChI: InChI=1S/C22H34N4O2/c1-5-6-10-13-25-15-17(20(27)23-16-11-8-7-9-12-16)21(28)26-19(25)14-18(24-26)22(2,3)4/h14-16H,5-13H2,1-4H3,(H,23,27)
Standard InChI Key: DEHLXCFASOTFAD-UHFFFAOYSA-N
Associated Targets(Human)
Cannabinoid CB2 receptor 16942 Activities
Cannabinoid CB1 receptor 20913 Activities
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Associated Targets(non-human)
Cannabinoid CB2 receptor 721 Activities
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Cannabinoid CB1 receptor 3458 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: 386.54 | Molecular Weight (Monoisotopic): 386.2682 | AlogP: 4.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.40 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.76 | Np Likeness Score: -1.18 |
References
| 1. Aghazadeh Tabrizi M, Baraldi PG, Saponaro G, Moorman AR, Romagnoli R, Preti D, Baraldi S, Ruggiero E, Tintori C, Tuccinardi T, Vincenzi F, Borea PA, Varani K.. (2013) Discovery of 7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamides as potent and selective CB(2) cannabinoid receptor inverse agonists., 56 (11): [PMID:23697626] [10.1021/jm400182t] |
Source
Source(1):