| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3618478
Max Phase: Preclinical
Molecular Formula: C21H25N3O8
Molecular Weight: 447.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C2NC(c3cccc(OC)c3O)C([N+](=O)[O-])C(C)(C)C2[N+](=O)[O-])c1O
Standard InChI: InChI=1S/C21H25N3O8/c1-21(2)19(23(27)28)15(11-7-5-9-13(31-3)17(11)25)22-16(20(21)24(29)30)12-8-6-10-14(32-4)18(12)26/h5-10,15-16,19-20,22,25-26H,1-4H3
Standard InChI Key: ZTPKNMMKKOGLOR-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: 447.44 | Molecular Weight (Monoisotopic): 447.1642 | AlogP: 2.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 157.23 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.08 | CX Basic pKa: 6.06 | CX LogP: 3.15 | CX LogD: 3.03 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: 0.16 |
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):