| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1213400
Max Phase: Preclinical
Molecular Formula: C15H18N2O5
Molecular Weight: 306.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(COc3ccccc3)cn21
Standard InChI: InChI=1S/C15H18N2O5/c18-7-11-12(19)13(20)14(21)15-16-9(6-17(11)15)8-22-10-4-2-1-3-5-10/h1-6,11-14,18-21H,7-8H2/t11-,12-,13+,14+/m1/s1
Standard InChI Key: QPCZHWRIMMSVNT-MQYQWHSLSA-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: 306.32 | Molecular Weight (Monoisotopic): 306.1216 | AlogP: -0.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 107.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.29 | CX Basic pKa: 4.25 | CX LogP: -0.82 | CX LogD: -0.82 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.62 | Np Likeness Score: 0.21 |
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):