| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA421442
Max Phase: Preclinical
Molecular Formula: C17H24N2O6
Molecular Weight: 352.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](NC(C)=O)[C@@H]1O
Standard InChI: InChI=1S/C17H24N2O6/c1-10(21)18-14-13(8-20)25-17(15(16(14)23)19-11(2)22)24-9-12-6-4-3-5-7-12/h3-7,13-17,20,23H,8-9H2,1-2H3,(H,18,21)(H,19,22)/t13-,14-,15-,16+,17-/m1/s1
Standard InChI Key: QTRSWWLUDFAFDY-OVYGPGRDSA-N
Associated Targets(non-human)
Beta-1,4-galactosyltransferase 1 61 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: 352.39 | Molecular Weight (Monoisotopic): 352.1634 | AlogP: -0.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 117.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.44 | CX Basic pKa: | CX LogP: -1.14 | CX LogD: -1.14 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: 0.81 |
References
| 1. Field RA, Neville DC, Smith RW, Ferguson MA. (1994) Acceptor analogues as potential inhibitors of bovine -1,4-galactosyl transferase, 4 (3): [10.1016/0960-894X(94)80002-2] |
| 2. Field RA, Neville DC, Smith RW, Ferguson MA. (1994) Acceptor analogues as potential inhibitors of bovine -1,4-galactosyl transferase, 4 (3): [10.1016/0960-894X(94)80002-2] |
Source
Source(1):