ID: ALA3666803
Chembl Id: CHEMBL3666803
PubChem CID: 70675752
Max Phase: Preclinical
Molecular Formula: C17H27F3N4O3S
Molecular Weight: 424.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)S(=O)(=O)NC[C@H]1CC[C@H](Nc2nc(C3(F)CC(F)(F)C3)no2)CC1
Standard InChI: InChI=1S/C17H27F3N4O3S/c1-15(2,3)28(25,26)21-8-11-4-6-12(7-5-11)22-14-23-13(24-27-14)16(18)9-17(19,20)10-16/h11-12,21H,4-10H2,1-3H3,(H,22,23,24)/t11-,12-
Standard InChI Key: NFZZEMTWKRNDIU-HAQNSBGRSA-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: 424.49 | Molecular Weight (Monoisotopic): 424.1756 | AlogP: 3.35 | #Rotatable Bonds: 6 |
| 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: 9.95 | CX Basic pKa: ┄ | CX LogP: 2.91 | CX LogD: 2.91 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: -0.86 |
| 1. (2014) 5-membered ring heteroaromatic derivatives having NPY Y5 receptor antagonistic activity, |
Source(1):
