| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA8715
Max Phase: Preclinical
Molecular Formula: C25H36O2
Molecular Weight: 368.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1[C@H]2Oc3cc(C(C)(C)CCCCCC)cc(O)c3[C@H]2[C@H]2C[C@@H]1C2(C)C
Standard InChI: InChI=1S/C25H36O2/c1-7-8-9-10-11-24(3,4)16-12-19(26)22-20(13-16)27-23-15(2)17-14-18(21(22)23)25(17,5)6/h12-13,17-18,21,23,26H,2,7-11,14H2,1,3-6H3/t17-,18+,21+,23+/m0/s1
Standard InChI Key: XDKSOXFRBATANJ-BJJLKGPWSA-N
Associated Targets(non-human)
Columba livia 47 Activities
Mus musculus 284745 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: 368.56 | Molecular Weight (Monoisotopic): 368.2715 | AlogP: 6.72 | #Rotatable Bonds: 6 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.86 | CX Basic pKa: | CX LogP: 6.95 | CX LogD: 6.95 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: 1.64 |
References
| 1. Mechoulam R, Breuer A, Järbe TU, Hiltunen AJ, Glaser R.. (1990) Cannabimimetic activity of novel enantiomeric, benzofuran cannabinoids., 33 (3): [PMID:2155318] [10.1021/jm00165a024] |
Source
Source(1):