| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1213440
Max Phase: Preclinical
Molecular Formula: C9H18N2O4
Molecular Weight: 218.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C9H18N2O4/c1-2-3-10-9-8(15)7(14)6(13)5(4-12)11-9/h5-8,12-15H,2-4H2,1H3,(H,10,11)/t5-,6-,7+,8+/m1/s1
Standard InChI Key: LIWBMOANWHCHAN-NGJRWZKOSA-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: 218.25 | Molecular Weight (Monoisotopic): 218.1267 | AlogP: -2.16 | #Rotatable Bonds: 3 |
| Polar Surface Area: 105.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.52 | CX Basic pKa: 7.97 | CX LogP: -2.25 | CX LogD: -2.92 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.37 | Np Likeness Score: 1.20 |
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):