| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1908018
Max Phase: Preclinical
Molecular Formula: C25H34O7
Molecular Weight: 446.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O
Standard InChI: InChI=1S/C25H34O7/c1-23-10-7-16(26)13-15(23)3-4-17-18(23)8-11-24(2)19(17)9-12-25(24,31)20(27)14-32-22(30)6-5-21(28)29/h13,17-19,31H,3-12,14H2,1-2H3,(H,28,29)/t17-,18+,19+,23+,24+,25+/m1/s1
Standard InChI Key: ZUSLTNVVLZIBMU-ZNWBHODBSA-N
Associated Targets(Human)
UDP-glucuronosyltransferase 1-1 448 Activities
Molecule Features
| Natural Product: Yes | 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: 446.54 | Molecular Weight (Monoisotopic): 446.2305 | AlogP: 3.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 117.97 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.66 | CX Basic pKa: | CX LogP: 2.85 | CX LogD: -0.47 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.60 | Np Likeness Score: 1.52 |
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):