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5-(Ethylamino)-2'-deoxyuridine 5'-Triphosphate ID: ALA3229680
Chembl Id: CHEMBL3229680
PubChem CID: 90669134
Max Phase: Preclinical
Molecular Formula: C11H20N3O14P3
Molecular Weight: 511.21
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCNc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C11H20N3O14P3/c1-2-12-6-4-14(11(17)13-10(6)16)9-3-7(15)8(26-9)5-25-30(21,22)28-31(23,24)27-29(18,19)20/h4,7-9,12,15H,2-3,5H2,1H3,(H,21,22)(H,23,24)(H,13,16,17)(H2,18,19,20)/t7-,8+,9+/m0/s1
Standard InChI Key: PNBROYAAJNLMHR-DJLDLDEBSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 511.21Molecular Weight (Monoisotopic): 511.0158AlogP: -1.04#Rotatable Bonds: 10Polar Surface Area: 256.17Molecular Species: ACIDHBA: 12HBD: 7#RO5 Violations: 3HBA (Lipinski): 17HBD (Lipinski): 7#RO5 Violations (Lipinski): 3CX Acidic pKa: 0.90CX Basic pKa: ┄CX LogP: -2.58CX LogD: -9.99Aromatic Rings: 1Heavy Atoms: 31QED Weighted: 0.19Np Likeness Score: 0.90
References 1. Hampton A, Kappler F, Chawla RR.. (1979) Design of species- or isozyme-specific enzyme inhibitors. 1. Effect of thymidine substituents on affinity for the thymidine site of hamster cytoplasmic thymidine kinase., 22 (6): [PMID:458818 ] [10.1021/jm00192a005 ]