| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4099128
Max Phase: Preclinical
Molecular Formula: C18H18N2OS
Molecular Weight: 310.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2sc3c(c2c1)CCN(Cc1cccnc1)C3
Standard InChI: InChI=1S/C18H18N2OS/c1-21-14-4-5-17-16(9-14)15-6-8-20(12-18(15)22-17)11-13-3-2-7-19-10-13/h2-5,7,9-10H,6,8,11-12H2,1H3
Standard InChI Key: PIDDPRPGNOFOFS-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: 310.42 | Molecular Weight (Monoisotopic): 310.1140 | AlogP: 3.86 | #Rotatable Bonds: 3 |
| Polar Surface Area: 25.36 | 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: 6.33 | CX LogP: 3.31 | CX LogD: 3.28 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -1.57 |
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):