| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4099464
Max Phase: Preclinical
Molecular Formula: C20H19FN2S
Molecular Weight: 338.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)c1ccncc1CN1CCc2c(sc3ccc(F)cc23)C1
Standard InChI: InChI=1S/C20H19FN2S/c1-13(2)16-5-7-22-10-14(16)11-23-8-6-17-18-9-15(21)3-4-19(18)24-20(17)12-23/h3-5,7,9-10H,1,6,8,11-12H2,2H3
Standard InChI Key: YHMHHCINHKQFQY-UHFFFAOYSA-N
Associated Targets(non-human)
Cytochrome P450 17A1 516 Activities
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: 338.45 | Molecular Weight (Monoisotopic): 338.1253 | AlogP: 5.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 16.13 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.49 | CX LogP: 4.65 | CX LogD: 4.60 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: -1.39 |
References
| 1. Wang M, Fang Y, Gu S, Chen F, Zhu Z, Sun X, Zhu J.. (2017) Discovery of novel 1,2,3,4-tetrahydrobenzo[4, 5]thieno[2, 3-c]pyridine derivatives as potent and selective CYP17 inhibitors., 132 [PMID:28350999] [10.1016/j.ejmech.2017.03.037] |
Source
Source(1):