| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA234015
Max Phase: Preclinical
Molecular Formula: C22H28O3
Molecular Weight: 340.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)cc(-c2ccc(C(C)(C)CCCCC(=O)O)cc2O)c1
Standard InChI: InChI=1S/C22H28O3/c1-15-11-16(2)13-17(12-15)19-9-8-18(14-20(19)23)22(3,4)10-6-5-7-21(24)25/h8-9,11-14,23H,5-7,10H2,1-4H3,(H,24,25)
Standard InChI Key: OFDXMJFVMFOXTK-UHFFFAOYSA-N
Associated Targets(Human)
Cannabinoid CB1 receptor 20913 Activities
Cannabinoid CB2 receptor 16942 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cannabinoid receptor 238 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 340.46 | Molecular Weight (Monoisotopic): 340.2038 | AlogP: 5.60 | #Rotatable Bonds: 7 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.65 | CX Basic pKa: | CX LogP: 6.35 | CX LogD: 3.66 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: 0.20 |
References
| 1. Worm K, Zhou QJ, Stabley GJ, DeHaven RN, Dolle RE.. (2007) Biaryl cannabinoid mimetics--synthesis and structure-activity relationship., 17 (13): [PMID:17507224] [10.1016/j.bmcl.2007.04.059] |
Source
Source(1):