| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283048
Max Phase: Preclinical
Molecular Formula: C22H30O4
Molecular Weight: 358.48
Associated Items:
Representations
Canonical SMILES: CC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2C(OC(=O)c2ccc(O)cc2)C1
Standard InChI: InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18?,19-,21+,22-/m1/s1
Standard InChI Key: CYSHNJQMYORNJI-LMSKBGPXSA-N
Associated Targets(Human)
NR1I2 Tchem Pregnane X receptor (6667 Activities)
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 358.48 | Molecular Weight (Monoisotopic): 358.2144 | AlogP: 4.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.50 | CX Basic pKa: | CX LogP: 4.55 | CX LogD: 4.52 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: 2.44 |
References
| 1. Hall A, Chanteux H, Ménochet K, Ledecq M, Schulze MED.. (2021) Designing Out PXR Activity on Drug Discovery Projects: A Review of Structure-Based Methods, Empirical and Computational Approaches., 64 (10.0): [PMID:34003642] [10.1021/acs.jmedchem.0c02245] |
Source
Source(1):