ID: ALA3596227
Chembl Id: CHEMBL3596227
PubChem CID: 73213294
Max Phase: Preclinical
Molecular Formula: C23H27N7O11
Molecular Weight: 577.51
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(-c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)n1
Standard InChI: InChI=1S/C23H27N7O11/c31-8-13-16(34)17(35)19(37)22(41-13)30-7-11(27-28-30)9-2-1-3-10(25-9)20(38)24-6-12-15(33)18(36)21(40-12)29-5-4-14(32)26-23(29)39/h1-5,7,12-13,15-19,21-22,31,33-37H,6,8H2,(H,24,38)(H,26,32,39)/t12-,13-,15-,16-,17+,18-,19-,21-,22-/m1/s1
Standard InChI Key: RFOYHNLRJATGFC-ZHHLSTHLSA-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: 577.51 | Molecular Weight (Monoisotopic): 577.1769 | AlogP: -4.79 | #Rotatable Bonds: 7 |
| Polar Surface Area: 267.40 | Molecular Species: NEUTRAL | HBA: 16 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.70 | CX Basic pKa: ┄ | CX LogP: -3.63 | CX LogD: -3.63 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.13 | 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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