| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1078362
Max Phase: Preclinical
Molecular Formula: C25H33NO4
Molecular Weight: 411.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(O)c(C(N)=O)cc5[C@H]4CC[C@@]32C)OC1=O
Standard InChI: InChI=1S/C25H33NO4/c1-23(2)10-11-25(30-22(23)29)9-7-19-16-5-4-14-12-20(27)18(21(26)28)13-17(14)15(16)6-8-24(19,25)3/h12-13,15-16,19,27H,4-11H2,1-3H3,(H2,26,28)/t15-,16+,19-,24-,25+/m0/s1
Standard InChI Key: MPWOCIZCAATDDM-SSAGCIKKSA-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: 411.54 | Molecular Weight (Monoisotopic): 411.2410 | AlogP: 4.45 | #Rotatable Bonds: 1 |
| Polar Surface Area: 89.62 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.52 | CX Basic pKa: | CX LogP: 5.38 | CX LogD: 5.35 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: 1.71 |
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):