| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3331463
Max Phase: Preclinical
Molecular Formula: C22H22Cl2N4OS
Molecular Weight: 461.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2c(s1)Cc1c(C(=O)NN3CCCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2
Standard InChI: InChI=1S/C22H22Cl2N4OS/c1-13-10-15-19(30-13)12-16-20(22(29)26-27-8-4-2-3-5-9-27)25-28(21(15)16)18-7-6-14(23)11-17(18)24/h6-7,10-11H,2-5,8-9,12H2,1H3,(H,26,29)
Standard InChI Key: ZURDALMMKPPUIY-UHFFFAOYSA-N
Associated Targets(Human)
Cannabinoid CB2 receptor 16942 Activities
Associated Targets(non-human)
Cannabinoid CB2 receptor 862 Activities
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Cannabinoid CB1 receptor 739 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 461.42 | Molecular Weight (Monoisotopic): 460.0891 | AlogP: 5.64 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.16 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.29 | CX Basic pKa: 1.99 | CX LogP: 5.69 | CX LogD: 2.54 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: -1.66 |
References
| 1. Pinna G, Curzu MM, Dore A, Lazzari P, Ruiu S, Pau A, Murineddu G, Pinna GA.. (2014) Tricyclic pyrazoles part 7. Discovery of potent and selective dihydrothienocyclopentapyrazole derived CB2 ligands., 85 [PMID:25134064] [10.1016/j.ejmech.2014.08.042] |
Source
Source(1):