| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3359675
Max Phase: Preclinical
Molecular Formula: C18H36N2O4
Molecular Weight: 344.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC/N=C1\N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C18H36N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-19-18-17(24)16(23)15(22)14(13-21)20-18/h14-17,21-24H,2-13H2,1H3,(H,19,20)/t14-,15+,16+,17-/m1/s1
Standard InChI Key: OZZTYUDTMQTEKD-LTIDMASMSA-N
Associated Targets(non-human)
Beta-galactosidase 59 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: 344.50 | Molecular Weight (Monoisotopic): 344.2675 | AlogP: 1.35 | #Rotatable Bonds: 12 |
| 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: 1.75 | CX LogD: 1.09 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.34 | Np Likeness Score: 0.88 |
References
| 1. Fan QH, Claunch KA, Striegler S.. (2014) Structure-activity relationship of highly potent galactonoamidine inhibitors toward β-galactosidase (Aspergillus oryzae)., 57 (21): [PMID:25295392] [10.1021/jm501111y] |
| 2. Pickens JB, Striegler S, Fan QH.. (2016) Arabinoamidine synthesis and its inhibition toward β-glucosidase (sweet almonds) in comparison to a library of galactonoamidines., 24 (16): [PMID:27298003] [10.1016/j.bmc.2016.04.069] |
Source
Source(1):