| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3588895
Max Phase: Preclinical
Molecular Formula: C25H34O5
Molecular Weight: 414.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C
Standard InChI: InChI=1S/C25H34O5/c1-4-5-22(29)30-25(21(28)15-26)13-10-20-18-7-6-16-14-17(27)8-11-23(16,2)19(18)9-12-24(20,25)3/h9,14,18,20,26H,4-8,10-13,15H2,1-3H3/t18-,20+,23+,24+,25+/m1/s1
Standard InChI Key: IMSKTQNPYUKZMB-AMMWCUJOSA-N
Associated Targets(non-human)
Syrian golden hamster 1610 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: 414.54 | Molecular Weight (Monoisotopic): 414.2406 | AlogP: 4.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.78 | CX Basic pKa: | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.54 | Np Likeness Score: 2.16 |
References
| 1. Ferraboschi P, Legnani L, Celasco G, Moro L, Ragonesi L, Colombo D. (2014) A full conformational characterization of antiandrogen cortexolone-17-propionate and related compounds through theoretical calculations and nuclear magnetic resonance spectroscopy, 5 (7): [10.1039/C4MD00049H] |
Source
Source(1):