| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4078455
Max Phase: Preclinical
Molecular Formula: C22H25N3O2S
Molecular Weight: 395.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)Nc1ccc2sc3c(c2c1)CCN(Cc1cccnc1)C3
Standard InChI: InChI=1S/C22H25N3O2S/c1-22(2,3)27-21(26)24-16-6-7-19-18(11-16)17-8-10-25(14-20(17)28-19)13-15-5-4-9-23-12-15/h4-7,9,11-12H,8,10,13-14H2,1-3H3,(H,24,26)
Standard InChI Key: FWEHKEHDWIKQIM-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: 395.53 | Molecular Weight (Monoisotopic): 395.1667 | AlogP: 5.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.46 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.93 | CX Basic pKa: 6.32 | CX LogP: 4.38 | CX LogD: 4.35 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: -1.83 |
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):