| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4074529
Max Phase: Preclinical
Molecular Formula: C19H19N3OS
Molecular Weight: 337.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc2sc3c(c2c1)CCN(Cc1cccnc1)C3
Standard InChI: InChI=1S/C19H19N3OS/c1-13(23)21-15-4-5-18-17(9-15)16-6-8-22(12-19(16)24-18)11-14-3-2-7-20-10-14/h2-5,7,9-10H,6,8,11-12H2,1H3,(H,21,23)
Standard InChI Key: JGOOVDZEVNJBAV-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: 337.45 | Molecular Weight (Monoisotopic): 337.1249 | AlogP: 3.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.23 | 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: 6.34 | CX LogP: 2.71 | CX LogD: 2.67 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -1.98 |
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):