| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1078191
Max Phase: Preclinical
Molecular Formula: C26H34O5
Molecular Weight: 426.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(C)(C)C(=O)O1
Standard InChI: InChI=1S/C26H34O5/c1-24(2)11-12-26(31-23(24)29)10-8-20-17-6-5-15-13-21(27)19(22(28)30-4)14-18(15)16(17)7-9-25(20,26)3/h13-14,16-17,20,27H,5-12H2,1-4H3/t16-,17+,20-,25-,26+/m0/s1
Standard InChI Key: PKQSLILGQSRLFN-CWASCFFXSA-N
Associated Targets(Human)
3-keto-steroid reductase 330 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: 426.55 | Molecular Weight (Monoisotopic): 426.2406 | AlogP: 5.14 | #Rotatable Bonds: 1 |
| Polar Surface Area: 72.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.04 | CX Basic pKa: | CX LogP: 6.53 | CX LogD: 6.53 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.63 | Np Likeness Score: 1.75 |
References
| 1. Bellavance E, Luu-The V, Poirier D.. (2009) Potent and selective steroidal inhibitors of 17beta-hydroxysteroid dehydrogenase type 7, an enzyme that catalyzes the reduction of the key hormones estrone and dihydrotestosterone., 52 (23): [PMID:19772289] [10.1021/jm900921c] |
Source
Source(1):