| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4083609
Max Phase: Preclinical
Molecular Formula: C17H16N2S
Molecular Weight: 280.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1cncc(CN2CCc3c(sc4ccccc34)C2)c1
Standard InChI: InChI=1S/C17H16N2S/c1-2-6-16-14(5-1)15-7-9-19(12-17(15)20-16)11-13-4-3-8-18-10-13/h1-6,8,10H,7,9,11-12H2
Standard InChI Key: ZOEAQLOUBQCKNZ-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: 280.40 | Molecular Weight (Monoisotopic): 280.1034 | AlogP: 3.85 | #Rotatable Bonds: 2 |
| Polar Surface Area: 16.13 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.44 | CX LogP: 3.47 | CX LogD: 3.42 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.71 | Np Likeness Score: -1.76 |
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):