| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA593587
Max Phase: Preclinical
Molecular Formula: C20H35NO16
Molecular Weight: 545.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)10(26)6(2-22)34-19(9)37-17-11(27)7(3-23)35-20(15(17)31)36-16-8(4-24)33-18(32)14(30)13(16)29/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15-,16-,17+,18-,19+,20+/m1/s1
Standard InChI Key: CRTJRHPGCOAOQC-XJXYIXMFSA-N
Associated Targets(non-human)
Putative glycosyltransferase 23 Activities
Molecule Features
| Natural Product: Yes | 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: 545.49 | Molecular Weight (Monoisotopic): 545.1956 | AlogP: -7.43 | #Rotatable Bonds: 8 |
| Polar Surface Area: 277.55 | Molecular Species: NEUTRAL | HBA: 16 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.19 | CX Basic pKa: | CX LogP: -6.76 | CX LogD: -6.76 |
| Aromatic Rings: 0 | Heavy Atoms: 37 | QED Weighted: 0.14 | Np Likeness Score: 1.51 |
References
| 1. Liu XW, Xia C, Li L, Guan WY, Pettit N, Zhang HC, Chen M, Wang PG.. (2009) Characterization and synthetic application of a novel beta1,3-galactosyltransferase from Escherichia coli O55:H7., 17 (14): [PMID:19560364] [10.1016/j.bmc.2009.06.005] |
Source
Source(1):