| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1078004
Max Phase: Preclinical
Molecular Formula: C24H37NO3
Molecular Weight: 387.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CC[C@H]5NC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)OC1=O
Standard InChI: InChI=1S/C24H37NO3/c1-21(2)13-14-24(28-20(21)27)12-8-17-15-5-6-18-22(3,10-9-19(26)25-18)16(15)7-11-23(17,24)4/h15-18H,5-14H2,1-4H3,(H,25,26)/t15-,16+,17+,18-,22-,23+,24-/m1/s1
Standard InChI Key: LILBQFQQVONQAR-BCJWUURHSA-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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Steroid 5-alpha-reductase 2 937 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 |
|---|
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: 387.56 | Molecular Weight (Monoisotopic): 387.2773 | AlogP: 4.61 | #Rotatable Bonds: 0 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.62 | Np Likeness Score: 1.87 |
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):