ID: ALA3596229
Chembl Id: CHEMBL3596229
PubChem CID: 73213293
Max Phase: Preclinical
Molecular Formula: C15H15BrN4O6
Molecular Weight: 427.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)c1cccc(Br)n1
Standard InChI: InChI=1S/C15H15BrN4O6/c16-9-3-1-2-7(18-9)13(24)17-6-8-11(22)12(23)14(26-8)20-5-4-10(21)19-15(20)25/h1-5,8,11-12,14,22-23H,6H2,(H,17,24)(H,19,21,25)/t8-,11-,12-,14-/m1/s1
Standard InChI Key: RIZBLSQDDQJCLN-LHNIVKCTSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 427.21 | Molecular Weight (Monoisotopic): 426.0175 | AlogP: -1.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 146.54 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.70 | CX Basic pKa: ┄ | CX LogP: -0.71 | CX LogD: -0.71 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.45 | Np Likeness Score: -0.04 |
| 1. Wang S, Shen DL, Lafont D, Vercoutter-Edouart A, Mortuaire M, Shi Y, Maniti O, Girard-Egrot A, Lefebvre T, Pinto BM, Vocadlo D, Vidal S. (2014) Design of glycosyltransferase inhibitors targeting human O-GlcNAc transferase (OGT), 5 (8): [10.1039/C4MD00063C] |
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