| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3605181
Max Phase: Preclinical
Molecular Formula: C22H33NO3
Molecular Weight: 359.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@]3(CNCC(=O)O3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Standard InChI: InChI=1S/C22H33NO3/c1-20-9-10-22(13-23-12-19(25)26-22)11-14(20)3-4-15-16-5-6-18(24)21(16,2)8-7-17(15)20/h14-17,23H,3-13H2,1-2H3/t14-,15-,16-,17-,20-,21-,22+/m0/s1
Standard InChI Key: AVHXQCXDMNNIEN-QDYOMNNKSA-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: 359.51 | Molecular Weight (Monoisotopic): 359.2460 | AlogP: 3.48 | #Rotatable Bonds: 0 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.56 | CX LogP: 3.47 | CX LogD: 3.46 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: 2.10 |
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):