| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA253537
Max Phase: Preclinical
Molecular Formula: C8H17ClN2O4
Molecular Weight: 204.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H]1NC[C@H](CO)[C@H](O)[C@@H]1O.Cl
Standard InChI: InChI=1S/C8H16N2O4.ClH/c1-4(12)10-8-7(14)6(13)5(3-11)2-9-8;/h5-9,11,13-14H,2-3H2,1H3,(H,10,12);1H/t5-,6+,7+,8+;/m1./s1
Standard InChI Key: ZMITUHOKAXYTFS-REIUNREZSA-N
Associated Targets(non-human)
B-N-acetylhexosaminidase 7 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: 204.23 | Molecular Weight (Monoisotopic): 204.1110 | AlogP: -2.62 | #Rotatable Bonds: 2 |
| Polar Surface Area: 101.82 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.39 | CX Basic pKa: 7.25 | CX LogP: -2.91 | CX LogD: -3.15 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.34 | Np Likeness Score: 1.16 |
References
| 1. Amorelli B, Yang C, Rempel B, Withers SG, Knapp S.. (2008) N-Acetylhexosaminidase inhibitory properties of C-1 homologated GlcNAc- and GalNAc-thiazolines., 18 (9): [PMID:18406613] [10.1016/j.bmcl.2008.03.067] |
Source
Source(1):