| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TREHAZOLIN
ID: ALA2270892
Max Phase: Preclinical
Molecular Formula: C13H22N2O10
Molecular Weight: 366.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@H]1O[C@H](NC2=N[C@@H]3[C@H](O2)[C@@H](O)[C@H](O)[C@]3(O)CO)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C13H22N2O10/c16-1-3-4(18)5(19)6(20)11(24-3)15-12-14-9-8(25-12)7(21)10(22)13(9,23)2-17/h3-11,16-23H,1-2H2,(H,14,15)/t3-,4-,5+,6-,7-,8-,9-,10+,11+,13+/m1/s1
Standard InChI Key: NRKVPNOUINUNKY-UXTOMXPUSA-N
Associated Targets(non-human)
Trehalase 4 Activities
Molecule Features
| Natural Product: Yes | 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: 366.32 | Molecular Weight (Monoisotopic): 366.1274 | AlogP: -6.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 204.69 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.87 | CX Basic pKa: 2.49 | CX LogP: -5.17 | CX LogD: -5.17 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.23 | Np Likeness Score: 1.87 |
References
| 1. Qian X, Liu Z, Li Z, Li Z, Song G.. (2001) Synthesis and quantitative structure-activity relationships of fluorine-containing 4,4-dihydroxylmethyl-2-aryliminooxazo(thiazo)lidines as trehalase inhibitors., 49 (11): [PMID:11714317] [10.1021/jf010632k] |
Source
Source(1):