| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3618481
Max Phase: Preclinical
Molecular Formula: C19H21N3O4
Molecular Weight: 355.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC(=O)CCC(=O)Nc1ccccc1C)c1ccc(O)cc1O
Standard InChI: InChI=1S/C19H21N3O4/c1-12-5-3-4-6-16(12)20-18(25)9-10-19(26)22-21-13(2)15-8-7-14(23)11-17(15)24/h3-8,11,23-24H,9-10H2,1-2H3,(H,20,25)(H,22,26)/b21-13+
Standard InChI Key: LPNJNYHPBYLVOG-FYJGNVAPSA-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: 355.39 | Molecular Weight (Monoisotopic): 355.1532 | AlogP: 2.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 111.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.58 | CX Basic pKa: 1.10 | CX LogP: 2.12 | CX LogD: 2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.47 | Np Likeness Score: -1.11 |
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):