| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2326313
Max Phase: Preclinical
Molecular Formula: C16H24N4O12
Molecular Weight: 464.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=O)c2[nH]c(=O)n(C[C@@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c2[nH]1
Standard InChI: InChI=1S/C16H24N4O12/c21-2-6-9(25)10(26)11(27)14(32-6)31-3-5(23)8(24)4(22)1-20-12-7(17-16(20)30)13(28)19-15(29)18-12/h4-6,8-11,14,21-27H,1-3H2,(H,17,30)(H2,18,19,28,29)/t4-,5-,6-,8+,9+,10+,11-,14+/m1/s1
Standard InChI Key: GBSMHFFKPGLHAZ-FFAJQDNGSA-N
Associated Targets(Human)
Histo-blood group ABO system transferase 13 Activities
Associated Targets(non-human)
N-acetyllactosaminide alpha-1,3-galactosyltransferase 17 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Beta-1,4-galactosyltransferase 1 61 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 464.38 | Molecular Weight (Monoisotopic): 464.1391 | AlogP: -6.39 | #Rotatable Bonds: 8 |
| Polar Surface Area: 263.58 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 10 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.25 | CX Basic pKa: | CX LogP: -5.67 | CX LogD: -6.04 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.17 | Np Likeness Score: 1.05 |
References
| 1. Schaefer K, Sindhuwinata N, Hackl T, Kötzler MP, Niemeyer FC, Palcic MM, Peters T, Meyer B.. (2013) A nonionic inhibitor with high specificity for the UDP-Gal donor binding site of human blood group B galactosyltransferase: design, synthesis, and characterization., 56 (5): [PMID:23406460] [10.1021/jm300642a] |
Source
Source(1):