ID: ALA3666802
Chembl Id: CHEMBL3666802
PubChem CID: 89986718
Max Phase: Preclinical
Molecular Formula: C13H19F5N4O3S
Molecular Weight: 406.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc(C(F)(F)C(F)(F)F)no2)CC1
Standard InChI: InChI=1S/C13H19F5N4O3S/c1-2-26(23,24)19-7-8-3-5-9(6-4-8)20-11-21-10(22-25-11)12(14,15)13(16,17)18/h8-9,19H,2-7H2,1H3,(H,20,21,22)/t8-,9-
Standard InChI Key: QVYURKZCMUFWFG-KYZUINATSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 406.38 | Molecular Weight (Monoisotopic): 406.1098 | AlogP: 2.63 | #Rotatable Bonds: 7 |
| Polar Surface Area: 97.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.79 | CX Basic pKa: ┄ | CX LogP: 2.91 | CX LogD: 2.91 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: -1.59 |
| 1. (2014) 5-membered ring heteroaromatic derivatives having NPY Y5 receptor antagonistic activity, |
Source(1):
