| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1213402
Max Phase: Preclinical
Molecular Formula: C8H17N3O4
Molecular Weight: 219.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCC/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C8H17N3O4/c9-1-2-10-8-7(15)6(14)5(13)4(3-12)11-8/h4-7,12-15H,1-3,9H2,(H,10,11)/t4-,5-,6+,7+/m1/s1
Standard InChI Key: ZLIQDFHJGBHZAQ-JWXFUTCRSA-N
Associated Targets(non-human)
Beta-mannosidase 48 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: 219.24 | Molecular Weight (Monoisotopic): 219.1219 | AlogP: -3.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 131.33 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.52 | CX Basic pKa: 8.27 | CX LogP: -3.92 | CX LogD: -4.91 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.29 | Np Likeness Score: 1.44 |
References
| 1. Tailford LE, Offen WA, Smith NL, Dumon C, Morland C, Gratien J, Heck MP, Stick RV, Blériot Y, Vasella A, Gilbert HJ, Davies GJ.. (2008) Structural and biochemical evidence for a boat-like transition state in beta-mannosidases., 4 (5): [PMID:18408714] [10.1038/nchembio.81] |
Source
Source(1):