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ID: ALA3596263
Max Phase: Preclinical
Molecular Formula: C23H30O6
Molecular Weight: 402.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)COC3=O
Standard InChI: InChI=1S/C23H30O6/c1-11-5-6-17-21(2,3)19(26)16(25)9-22(17,4)23(11)8-13-15(24)7-12-14(18(13)29-23)10-28-20(12)27/h7,11,16-17,19,24-26H,5-6,8-10H2,1-4H3/t11-,16-,17+,19-,22+,23-/m1/s1
Standard InChI Key: QNHLJWJDHJGJKS-DXORJMCXSA-N
Associated Targets(Human)
CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1 15 Activities
Fucosyltransferase 5 13 Activities
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Fucosyltransferase 6 19 Activities
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CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase 4 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Beta-galactoside alpha-2,6-sialyltransferase 1 179 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 402.49 | Molecular Weight (Monoisotopic): 402.2042 | AlogP: 2.94 | #Rotatable Bonds: 0 |
| Polar Surface Area: 96.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.76 | CX Basic pKa: | CX LogP: 2.93 | CX LogD: 2.91 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.58 | Np Likeness Score: 3.12 |
References
| 1. Tedaldi L, Wagner GK. (2014) Beyond substrate analogues: new inhibitor chemotypes for glycosyltransferases, 5 (8): [10.1039/C4MD00086B] |
Source
Source(1):