| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1213442
Max Phase: Preclinical
Molecular Formula: C15H21NO4
Molecular Weight: 279.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@H]1C[C@H]2[C@@H](O)[C@@H](O)[C@@]1(O)CN2Cc1ccccc1
Standard InChI: InChI=1S/C15H21NO4/c17-8-11-6-12-13(18)14(19)15(11,20)9-16(12)7-10-4-2-1-3-5-10/h1-5,11-14,17-20H,6-9H2/t11-,12+,13-,14-,15-/m1/s1
Standard InChI Key: XOLGFLJPIWWVBX-XLWJZTARSA-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: 279.34 | Molecular Weight (Monoisotopic): 279.1471 | AlogP: -0.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.67 | CX Basic pKa: 7.82 | CX LogP: -0.79 | CX LogD: -1.35 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.59 | Np Likeness Score: 1.08 |
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):