| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3137955
Max Phase: Preclinical
Molecular Formula: C21H34O
Molecular Weight: 302.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CCC4(C)[C@H]3CCC12C
Standard InChI: InChI=1S/C21H34O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h14-15,17-19H,4-13H2,1-3H3/t14?,15-,17-,18-,19-,20?,21?/m0/s1
Standard InChI Key: JMAPHBFIBIHSIT-OMJCBKNFSA-N
Associated Targets(non-human)
Constitutive androstane receptor 427 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: 302.50 | Molecular Weight (Monoisotopic): 302.2610 | AlogP: 5.62 | #Rotatable Bonds: 1 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.37 | CX LogD: 5.37 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.61 | Np Likeness Score: 2.28 |
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):