| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3605186
Max Phase: Preclinical
Molecular Formula: C28H43NO5
Molecular Weight: 473.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H](CC(C)C)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/C28H43NO5/c1-17(2)14-22(24(31)33-5)29-16-28(34-25(29)32)13-12-26(3)18(15-28)6-7-19-20-8-9-23(30)27(20,4)11-10-21(19)26/h17-22H,6-16H2,1-5H3/t18-,19-,20-,21-,22+,26-,27-,28+/m0/s1
Standard InChI Key: MAZLGBCIZJGEGL-VMCJABOHSA-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 |
|---|
Properties
| Molecular Weight: 473.65 | Molecular Weight (Monoisotopic): 473.3141 | AlogP: 5.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.52 | CX LogD: 5.52 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.51 | Np Likeness Score: 1.43 |
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):