| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1908019
Max Phase: Preclinical
Molecular Formula: C22H30O3
Molecular Weight: 342.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
Standard InChI: InChI=1S/C22H30O3/c1-4-18(24)17-8-7-16-15-6-5-13-11-14(23)9-10-21(13,2)20(15)19(25)12-22(16,17)3/h11,15-17,20H,4-10,12H2,1-3H3/t15-,16-,17+,20+,21-,22-/m0/s1
Standard InChI Key: AOPMOBDYCUVEJI-KVTLELNYSA-N
Associated Targets(Human)
UDP-glucuronosyltransferase 1-1 448 Activities
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: 342.48 | Molecular Weight (Monoisotopic): 342.2195 | AlogP: 4.29 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.21 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: 2.02 |
References
| 1. Tukey RH, Strassburg CP.. (2000) Human UDP-glucuronosyltransferases: metabolism, expression, and disease., 40 (1): [PMID:10836148] [10.1146/annurev.pharmtox.40.1.581] |
Source
Source(1):