ID: ALA2070375
Chembl Id: CHEMBL2070375
PubChem CID: 70680556
Max Phase: Preclinical
Molecular Formula: C21H28N2O17P2
Molecular Weight: 642.40
Molecule Type: Small molecule
Associated Items:
Synonyms: 5-Phenyl UDP-alpha-D-galactose | CHEMBL2070375|5-Phenyl-Uridine-5'-Alpha-D-Galactosyl-Diphosphate|5-Phenyl UDP-alpha-D-galactose|BDBM50389788|Q27452996|[(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenyl-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)|2GW
Canonical SMILES: O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)cc1-c1ccccc1
Standard InChI: InChI=1S/C21H28N2O17P2/c24-7-11-13(25)15(27)17(29)20(38-11)39-42(34,35)40-41(32,33)36-8-12-14(26)16(28)19(37-12)23-6-10(18(30)22-21(23)31)9-4-2-1-3-5-9/h1-6,11-17,19-20,24-29H,7-8H2,(H,32,33)(H,34,35)(H,22,30,31)/t11-,12-,13+,14-,15+,16-,17-,19-,20-/m1/s1
Standard InChI Key: MBQWFWCBPKCMTC-ATMROTIPSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 642.40 | Molecular Weight (Monoisotopic): 642.0863 | AlogP: -3.13 | #Rotatable Bonds: 10 |
| Polar Surface Area: 296.99 | Molecular Species: ACID | HBA: 16 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.73 | CX Basic pKa: ┄ | CX LogP: -3.33 | CX LogD: -8.08 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.12 | Np Likeness Score: 1.15 |
| 1. Descroix K, Pesnot T, Yoshimura Y, Gehrke SS, Wakarchuk W, Palcic MM, Wagner GK.. (2012) Inhibition of galactosyltransferases by a novel class of donor analogues., 55 (5): [PMID:22356319] [10.1021/jm201154p] |
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