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ID: ALA3249833
Max Phase: Preclinical
Molecular Formula: C12H11IN2O8
Molecular Weight: 438.13
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CC(=O)O[C@H]1[C@H](n2cc(I)c(=O)[nH]c2=O)OC[C@@]12COC(=O)O2
Standard InChI: InChI=1S/C12H11IN2O8/c1-5(16)22-7-9(15-2-6(13)8(17)14-10(15)18)20-3-12(7)4-21-11(19)23-12/h2,7,9H,3-4H2,1H3,(H,14,17,18)/t7-,9+,12+/m0/s1
Standard InChI Key: RSHANCGLVCXMIO-LPBBDHJYSA-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
Properties Molecular Weight: 438.13Molecular Weight (Monoisotopic): 437.9560AlogP: -0.49#Rotatable Bonds: 2Polar Surface Area: 125.92Molecular Species: NEUTRALHBA: 9HBD: 1#RO5 Violations: 0HBA (Lipinski): 10HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 8.45CX Basic pKa: CX LogP: 0.45CX LogD: 0.42Aromatic Rings: 1Heavy Atoms: 23QED Weighted: 0.48Np Likeness Score: 1.07
References 1. Parikh DK, Watson RR.. (1978) Synthesis of branched-chain apiosylpyrimidines and their inhibition of lymphocyte proliferation., 21 (7): [PMID:209191 ] [10.1021/jm00205a025 ]
