| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4093882
Max Phase: Preclinical
Molecular Formula: C17H17N3
Molecular Weight: 263.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1cncc(CN2CCc3c([nH]c4ccccc34)C2)c1
Standard InChI: InChI=1S/C17H17N3/c1-2-6-16-14(5-1)15-7-9-20(12-17(15)19-16)11-13-4-3-8-18-10-13/h1-6,8,10,19H,7,9,11-12H2
Standard InChI Key: UVSPWVMTJHQWMU-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: 263.34 | Molecular Weight (Monoisotopic): 263.1422 | AlogP: 3.12 | #Rotatable Bonds: 2 |
| Polar Surface Area: 31.92 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.74 | CX LogP: 2.48 | CX LogD: 2.47 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: -1.05 |
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):