| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3618496
Max Phase: Preclinical
Molecular Formula: C12H20F2O10
Molecular Weight: 362.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCC1OC(OC2C(O)C(O)C(F)OC2(F)CO)C(O)C(O)C1O
Standard InChI: InChI=1S/C12H20F2O10/c13-10-7(20)6(19)9(12(14,2-16)24-10)23-11-8(21)5(18)4(17)3(1-15)22-11/h3-11,15-21H,1-2H2
Standard InChI Key: YWDOMHLHHXWKEZ-UHFFFAOYSA-N
Associated Targets(Human)
Pancreatic alpha-amylase 74 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: 362.28 | Molecular Weight (Monoisotopic): 362.1025 | AlogP: -4.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 169.30 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.77 | CX Basic pKa: | CX LogP: -3.37 | CX LogD: -3.37 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.26 | Np Likeness Score: 1.64 |
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):