ID: ALA234841
Chembl Id: CHEMBL234841
PubChem CID: 44431948
Max Phase: Preclinical
Molecular Formula: C19H23NO2
Molecular Weight: 297.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNC(=O)C(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1
Standard InChI: InChI=1S/C19H23NO2/c1-12-8-13(2)10-14(9-12)16-7-6-15(11-17(16)21)19(3,4)18(22)20-5/h6-11,21H,1-5H3,(H,20,22)
Standard InChI Key: LAAONBCKIVBWHR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 297.40 | Molecular Weight (Monoisotopic): 297.1729 | AlogP: 3.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.10 | CX Basic pKa: ┄ | CX LogP: 4.50 | CX LogD: 4.49 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.91 | Np Likeness Score: -0.24 |
| 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] |
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