| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA136245
Max Phase: Preclinical
Molecular Formula: C22H31FO4
Molecular Weight: 378.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1C[C@@]2(C)C(=CC1=O)CCC1C3CCC(C(=O)CO)[C@@]3(C)CC(O)[C@@]12F
Standard InChI: InChI=1S/C22H31FO4/c1-12-9-21(3)13(8-17(12)25)4-5-15-14-6-7-16(18(26)11-24)20(14,2)10-19(27)22(15,21)23/h8,12,14-16,19,24,27H,4-7,9-11H2,1-3H3/t12-,14?,15?,16?,19?,20+,21+,22+/m1/s1
Standard InChI Key: XYDNPTJGIVWGBA-PGDGVYKVSA-N
Associated Targets(Human)
Corticosteroid binding globulin 274 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: 378.48 | Molecular Weight (Monoisotopic): 378.2206 | AlogP: 3.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 74.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.45 | CX Basic pKa: | CX LogP: 2.61 | CX LogD: 2.61 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.77 | Np Likeness Score: 2.16 |
References
| 1. Good AC, So SS, Richards WG.. (1993) Structure-activity relationships from molecular similarity matrices., 36 (4): [PMID:8474098] [10.1021/jm00056a002] |
Source
Source(1):