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ID: ALA3144399
Max Phase: Preclinical
Molecular Formula: C10H12F2N2O6
Molecular Weight: 294.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(CF)c1F
Standard InChI: InChI=1S/C10H12F2N2O6/c11-1-3-5(12)8(18)13-10(19)14(3)9-7(17)6(16)4(2-15)20-9/h4,6-7,9,15-17H,1-2H2,(H,13,18,19)/t4-,6-,7-,9-/m1/s1
Standard InChI Key: ZLMSKLPTTUQTAO-FJGDRVTGSA-N
Associated Targets(Human)
MOLT-3 638 Activities
U-937 7138 Activities
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K562 73714 Activities
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IM-9 160 Activities
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PHA-Ly 22 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: 294.21 | Molecular Weight (Monoisotopic): 294.0663 | AlogP: -2.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 124.78 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.09 | CX Basic pKa: | CX LogP: -2.17 | CX LogD: -2.25 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.50 | Np Likeness Score: 0.50 |
References
| 1. Felczak K, Drabikowska AK, Vilpo JA, Kulikowski T, Shugar D.. (1996) 6-Substituted and 5,6-disubstituted derivatives of uridine: stereoselective synthesis, interaction with uridine phosphorylase, and in vitro antitumor activity., 39 (8): [PMID:8648611] [10.1021/jm950675q] |
Source
Source(1):