| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3618477
Max Phase: Preclinical
Molecular Formula: C26H24N4O4S
Molecular Weight: 488.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C=O)c(O)c(/C=N/N=C(/N/N=C/c2cc(C)cc(C=O)c2O)SCc2ccccc2)c1
Standard InChI: InChI=1S/C26H24N4O4S/c1-17-8-20(24(33)22(10-17)14-31)12-27-29-26(35-16-19-6-4-3-5-7-19)30-28-13-21-9-18(2)11-23(15-32)25(21)34/h3-15,33-34H,16H2,1-2H3,(H,29,30)/b27-12+,28-13+
Standard InChI Key: PJONDSAZFGXAQC-ZDMXEENZSA-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: 488.57 | Molecular Weight (Monoisotopic): 488.1518 | AlogP: 4.59 | #Rotatable Bonds: 8 |
| Polar Surface Area: 123.71 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.69 | CX Basic pKa: 1.79 | CX LogP: 7.12 | CX LogD: 6.93 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.18 | Np Likeness Score: -0.72 |
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):