| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3359676
Max Phase: Preclinical
Molecular Formula: C13H26N2O4
Molecular Weight: 274.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC(CC)/N=C1\N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C13H26N2O4/c1-3-5-6-8(4-2)14-13-12(19)11(18)10(17)9(7-16)15-13/h8-12,16-19H,3-7H2,1-2H3,(H,14,15)/t8?,9-,10+,11+,12-/m1/s1
Standard InChI Key: TZWAZIKJYVGDON-FXNBZEQJSA-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: 274.36 | Molecular Weight (Monoisotopic): 274.1893 | AlogP: -0.60 | #Rotatable Bonds: 6 |
| 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: 7.65 | CX LogP: -0.42 | CX LogD: -0.86 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.44 | Np Likeness Score: 1.15 |
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] |
Source
Source(1):