| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3605189
Max Phase: Preclinical
Molecular Formula: C24H35NO5
Molecular Weight: 417.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CN1C[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/C24H35NO5/c1-22-10-11-24(14-25(21(28)30-24)13-20(27)29-3)12-15(22)4-5-16-17-6-7-19(26)23(17,2)9-8-18(16)22/h15-18H,4-14H2,1-3H3/t15-,16-,17-,18-,22-,23-,24+/m0/s1
Standard InChI Key: CMALEMUUAWRIGO-JRHAUIGTSA-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 |
|---|
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: 417.55 | Molecular Weight (Monoisotopic): 417.2515 | AlogP: 3.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: 1.53 |
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):