| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3605114
Max Phase: Preclinical
Molecular Formula: C26H41NO3
Molecular Weight: 415.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@@H]1NC[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/C26H41NO3/c1-16(2)13-21-23(29)30-26(15-27-21)12-11-24(3)17(14-26)5-6-18-19-7-8-22(28)25(19,4)10-9-20(18)24/h16-21,27H,5-15H2,1-4H3/t17-,18-,19-,20-,21-,24-,25-,26+/m0/s1
Standard InChI Key: ITRKRMVRBCMBFT-NDUUGVRDSA-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: 415.62 | Molecular Weight (Monoisotopic): 415.3086 | AlogP: 4.90 | #Rotatable Bonds: 2 |
| 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: 5.89 | CX LogP: 5.29 | CX LogD: 5.28 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: 2.04 |
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):