| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1078003
Max Phase: Preclinical
Molecular Formula: C25H39NO3
Molecular Weight: 401.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]45CCC(C)(C)C(=O)O5)[C@@H]3CC[C@@H]12
Standard InChI: InChI=1S/C25H39NO3/c1-22(2)14-15-25(29-21(22)28)13-9-18-16-6-7-19-23(3,11-10-20(27)26(19)5)17(16)8-12-24(18,25)4/h16-19H,6-15H2,1-5H3/t16-,17+,18+,19-,23-,24+,25-/m1/s1
Standard InChI Key: LFEBTWSCLAPHNR-ADUFETQJSA-N
Associated Targets(Human)
Estradiol 17-beta-dehydrogenase 1 2224 Activities
Steroid 5-alpha-reductase 1 755 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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3-keto-steroid reductase 330 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 401.59 | Molecular Weight (Monoisotopic): 401.2930 | AlogP: 4.95 | #Rotatable Bonds: 0 |
| Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: 1.82 |
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):