| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3138312
Max Phase: Preclinical
Molecular Formula: C19H30O
Molecular Weight: 274.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC12CCC[C@H]1[C@@H]1CC[C@H]3CC(=O)CCC3(C)[C@H]1CC2
Standard InChI: InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13,15-17H,3-12H2,1-2H3/t13-,15-,16-,17-,18?,19?/m0/s1
Standard InChI Key: VMNRNUNYBVFVQI-MJUCZWHVSA-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: 274.45 | Molecular Weight (Monoisotopic): 274.2297 | AlogP: 4.99 | #Rotatable Bonds: 0 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.64 | CX LogD: 4.64 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.61 | Np Likeness Score: 2.50 |
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):