| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3618484
Max Phase: Preclinical
Molecular Formula: C16H17N3O3S
Molecular Weight: 331.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCN(C2=NC(=O)/C(=C\c3ccccc3O)S2)CC1
Standard InChI: InChI=1S/C16H17N3O3S/c1-11(20)18-6-8-19(9-7-18)16-17-15(22)14(23-16)10-12-4-2-3-5-13(12)21/h2-5,10,21H,6-9H2,1H3/b14-10+
Standard InChI Key: KGIUTIANTQIKIP-GXDHUFHOSA-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: 331.40 | Molecular Weight (Monoisotopic): 331.0991 | AlogP: 1.53 | #Rotatable Bonds: 1 |
| Polar Surface Area: 73.21 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.70 | CX Basic pKa: | CX LogP: 0.78 | CX LogD: 0.76 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: -1.48 |
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):