| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3137948
Max Phase: Preclinical
Molecular Formula: C18H28O2
Molecular Weight: 276.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC12CC[C@@H]3C4CC[C@@H](O)C[C@@H]4CC[C@H]3[C@@H]1CCC2=O
Standard InChI: InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12+,13?,14+,15+,16-,18?/m0/s1
Standard InChI Key: UOUIARGWRPHDBX-HZKSGODPSA-N
Associated Targets(non-human)
Constitutive androstane receptor 427 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: 276.42 | Molecular Weight (Monoisotopic): 276.2089 | AlogP: 3.57 | #Rotatable Bonds: 0 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.73 | Np Likeness Score: 2.31 |
References
| 1. Jyrkkärinne J, Mäkinen J, Gynther J, Savolainen H, Poso A, Honkakoski P.. (2003) Molecular determinants of steroid inhibition for the mouse constitutive androstane receptor., 46 (22): [PMID:14561088] [10.1021/jm030861t] |
Source
Source(1):