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ID: ALA279642
Max Phase: Preclinical
Molecular Formula: C22H31O6P
Molecular Weight: 422.46
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCOP(=O)(C[C@H](O)[C@H](COCc1ccccc1)OCc1ccccc1)OCC
Standard InChI: InChI=1S/C22H31O6P/c1-3-27-29(24,28-4-2)18-21(23)22(26-16-20-13-9-6-10-14-20)17-25-15-19-11-7-5-8-12-19/h5-14,21-23H,3-4,15-18H2,1-2H3/t21-,22-/m0/s1
Standard InChI Key: RARQCQQRNJOLFV-VXKWHMMOSA-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: 422.46Molecular Weight (Monoisotopic): 422.1858AlogP: 4.42#Rotatable Bonds: 14Polar Surface Area: 74.22Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 13.87CX Basic pKa: CX LogP: 3.18CX LogD: 3.18Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.45Np Likeness Score: -0.06
References 1. Racha S, Vargeese C, Vemishetti P, El-Subbagh HI, Abushanab E, Panzica RP.. (1996) Synthesis and biological evaluation of1',2'-seconucleo-5'- phosphonates., 39 (5): [PMID:8676349 ] [10.1021/jm9506783 ]
