| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4535229
Max Phase: Preclinical
Molecular Formula: C24H36FNO
Molecular Weight: 373.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(F)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C24H36FNO/c1-22(2,3)26-21(27)20-9-8-18-17-7-6-15-14-16(25)10-12-23(15,4)19(17)11-13-24(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)/t17-,18-,19-,20+,23-,24-/m0/s1
Standard InChI Key: PTVLPBXSTDPINX-ZEQQQVMLSA-N
Associated Targets(Human)
Steroid 5-alpha-reductase 2 937 Activities
Steroid 5-alpha-reductase 1 755 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: Unknown | 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: 373.56 | Molecular Weight (Monoisotopic): 373.2781 | AlogP: 5.94 | #Rotatable Bonds: 1 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.16 | CX LogP: 4.37 | CX LogD: 4.37 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: 1.50 |
References
| 1. Meanwell NA.. (2018) Fluorine and Fluorinated Motifs in the Design and Application of Bioisosteres for Drug Design., 61 (14): [PMID:29400967] [10.1021/acs.jmedchem.7b01788] |
Source
Source(1):