| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1213398
Max Phase: Preclinical
Molecular Formula: C16H20N2O4
Molecular Weight: 304.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(CCc3ccccc3)cn21
Standard InChI: InChI=1S/C16H20N2O4/c19-9-12-13(20)14(21)15(22)16-17-11(8-18(12)16)7-6-10-4-2-1-3-5-10/h1-5,8,12-15,19-22H,6-7,9H2/t12-,13-,14+,15+/m1/s1
Standard InChI Key: MLRMIFDEZCZOAE-KBXIAJHMSA-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: 304.35 | Molecular Weight (Monoisotopic): 304.1423 | AlogP: -0.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.30 | CX Basic pKa: 5.01 | CX LogP: -0.06 | CX LogD: -0.06 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.64 | Np Likeness Score: 0.57 |
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):