| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3605188
Max Phase: Preclinical
Molecular Formula: C31H41NO5
Molecular Weight: 507.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H](Cc1ccccc1)N1C[C@]2(CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)OC1=O
Standard InChI: InChI=1S/C31H41NO5/c1-29-15-16-31(18-21(29)9-10-22-23-11-12-26(33)30(23,2)14-13-24(22)29)19-32(28(35)37-31)25(27(34)36-3)17-20-7-5-4-6-8-20/h4-8,21-25H,9-19H2,1-3H3/t21-,22-,23-,24-,25+,29-,30-,31+/m0/s1
Standard InChI Key: HEHFUHPBYAMEAS-DRVUGVLSSA-N
Associated Targets(Human)
LAPC4 305 Activities
Associated Targets(non-human)
Testosterone 17-beta-dehydrogenase 3 232 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: 507.67 | Molecular Weight (Monoisotopic): 507.2985 | AlogP: 5.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.92 | CX LogD: 5.92 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.50 | Np Likeness Score: 1.26 |
References
| 1. Djigoué GB, Kenmogne LC, Roy J, Maltais R, Poirier D.. (2015) Design, chemical synthesis and biological evaluation of 3-spiromorpholinone/3-spirocarbamate androsterone derivatives as inhibitors of 17β-hydroxysteroid dehydrogenase type 3., 23 (17): [PMID:26277760] [10.1016/j.bmc.2015.07.049] |
Source
Source(1):