| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4072728
Max Phase: Preclinical
Molecular Formula: C17H13FN2OS
Molecular Weight: 312.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cccnc1)N1CCc2c(sc3ccc(F)cc23)C1
Standard InChI: InChI=1S/C17H13FN2OS/c18-12-3-4-15-14(8-12)13-5-7-20(10-16(13)22-15)17(21)11-2-1-6-19-9-11/h1-4,6,8-9H,5,7,10H2
Standard InChI Key: OBKIQRBRIIABHE-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: 312.37 | Molecular Weight (Monoisotopic): 312.0733 | AlogP: 3.63 | #Rotatable Bonds: 1 |
| Polar Surface Area: 33.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.60 | CX LogP: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: -2.14 |
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):