| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3588894
Max Phase: Preclinical
Molecular Formula: C27H38O6
Molecular Weight: 458.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
Standard InChI: InChI=1S/C27H38O6/c1-5-23(30)32-16-22(29)27(33-24(31)6-2)14-11-21-19-8-7-17-15-18(28)9-12-25(17,3)20(19)10-13-26(21,27)4/h15,19-21H,5-14,16H2,1-4H3/t19-,20+,21+,25+,26+,27+/m1/s1
Standard InChI Key: FAZSVJOMLJRPMK-XYZFIOBHSA-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: 458.60 | Molecular Weight (Monoisotopic): 458.2668 | AlogP: 4.73 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.87 | CX LogD: 4.87 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.53 | Np Likeness Score: 1.44 |
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):