| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3618480
Max Phase: Preclinical
Molecular Formula: C16H21FN2O2
Molecular Weight: 292.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(O)CNCCNCc1ccc(-c2ccccc2F)o1
Standard InChI: InChI=1S/C16H21FN2O2/c1-12(20)10-18-8-9-19-11-13-6-7-16(21-13)14-4-2-3-5-15(14)17/h2-7,12,18-20H,8-11H2,1H3
Standard InChI Key: FSFMPKPGBRJSEG-UHFFFAOYSA-N
Associated Targets(Human)
Salivary alpha-amylase 100 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: 292.35 | Molecular Weight (Monoisotopic): 292.1587 | AlogP: 2.15 | #Rotatable Bonds: 8 |
| Polar Surface Area: 57.43 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.18 | CX LogP: 1.66 | CX LogD: -0.12 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.65 | Np Likeness Score: -0.88 |
References
| 1. Al-Asri J, Fazekas E, Lehoczki G, Perdih A, Görick C, Melzig MF, Gyémánt G, Wolber G, Mortier J.. (2015) From carbohydrates to drug-like fragments: Rational development of novel α-amylase inhibitors., 23 (20): [PMID:26395057] [10.1016/j.bmc.2015.09.007] |
Source
Source(1):