| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA126496
Max Phase: Preclinical
Molecular Formula: C15H20N4O5
Molecular Weight: 336.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](N=[N+]=[N-])[C@@H]1O
Standard InChI: InChI=1S/C15H20N4O5/c1-9(21)17-13-14(22)12(18-19-16)11(7-20)24-15(13)23-8-10-5-3-2-4-6-10/h2-6,11-15,20,22H,7-8H2,1H3,(H,17,21)/t11-,12-,13-,14+,15-/m1/s1
Standard InChI Key: SQUQZDKLBHFVGC-ARILJUKYSA-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: 336.35 | Molecular Weight (Monoisotopic): 336.1434 | AlogP: 0.46 | #Rotatable Bonds: 6 |
| Polar Surface Area: 136.78 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -10.38 | CX Basic pKa: | CX LogP: -0.03 | CX LogD: -0.15 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.39 | Np Likeness Score: 0.94 |
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] |
Source
Source(1):