| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1078521
Max Phase: Preclinical
Molecular Formula: C24H31IO3
Molecular Weight: 494.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(O)c(I)cc5[C@H]4CC[C@@]32C)OC1=O
Standard InChI: InChI=1S/C24H31IO3/c1-22(2)10-11-24(28-21(22)27)9-7-18-16-5-4-14-12-20(26)19(25)13-17(14)15(16)6-8-23(18,24)3/h12-13,15-16,18,26H,4-11H2,1-3H3/t15-,16+,18-,23-,24+/m0/s1
Standard InChI Key: QDBCEWOCRYZXAV-VWCPFRDSSA-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: 494.41 | Molecular Weight (Monoisotopic): 494.1318 | AlogP: 5.95 | #Rotatable Bonds: 0 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.73 | CX Basic pKa: | CX LogP: 6.81 | CX LogD: 6.79 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.36 | Np Likeness Score: 1.89 |
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):