| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4077854
Max Phase: Preclinical
Molecular Formula: C18H15N3S
Molecular Weight: 305.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc2sc3c(c2c1)CCN(Cc1cccnc1)C3
Standard InChI: InChI=1S/C18H15N3S/c19-9-13-3-4-17-16(8-13)15-5-7-21(12-18(15)22-17)11-14-2-1-6-20-10-14/h1-4,6,8,10H,5,7,11-12H2
Standard InChI Key: FBHKGMJHDULZQE-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: 305.41 | Molecular Weight (Monoisotopic): 305.0987 | AlogP: 3.73 | #Rotatable Bonds: 2 |
| Polar Surface Area: 39.92 | 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: 6.25 | CX LogP: 3.33 | CX LogD: 3.30 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: -2.04 |
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):