| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4101951
Max Phase: Preclinical
Molecular Formula: C16H14FN3S
Molecular Weight: 299.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc2sc3c(c2c1)CCN(Cc1cncnc1)C3
Standard InChI: InChI=1S/C16H14FN3S/c17-12-1-2-15-14(5-12)13-3-4-20(9-16(13)21-15)8-11-6-18-10-19-7-11/h1-2,5-7,10H,3-4,8-9H2
Standard InChI Key: RWWUHGFRIJXATG-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: 299.37 | Molecular Weight (Monoisotopic): 299.0892 | AlogP: 3.39 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.72 | CX LogP: 2.91 | CX LogD: 2.90 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.73 | Np Likeness Score: -2.00 |
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):