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1,4-Dihydroxy-3-phosphonomethyl-cyclohexanecarboxylic acid ID: ALA26862
Chembl Id: CHEMBL26862
PubChem CID: 44277278
Max Phase: Preclinical
Molecular Formula: C8H15O7P
Molecular Weight: 254.18
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)C1(O)CCC(O)C(CP(=O)(O)O)C1
Standard InChI: InChI=1S/C8H15O7P/c9-6-1-2-8(12,7(10)11)3-5(6)4-16(13,14)15/h5-6,9,12H,1-4H2,(H,10,11)(H2,13,14,15)
Standard InChI Key: IKXCCCBFKRBBEO-UHFFFAOYSA-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: 254.18Molecular Weight (Monoisotopic): 254.0555AlogP: -0.86#Rotatable Bonds: 3Polar Surface Area: 135.29Molecular Species: ACIDHBA: 4HBD: 5#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 5#RO5 Violations (Lipinski): ┄CX Acidic pKa: 1.80CX Basic pKa: ┄CX LogP: -2.25CX LogD: -7.88Aromatic Rings: ┄Heavy Atoms: 16QED Weighted: 0.41Np Likeness Score: 1.75
References 1. Montchamp J, Piehler L, Tolbert T, Front J. (1992) The basis for slowly reversible inhibition of dehydroquinate synthase: a case of mistaken identity?, 2 (11): [10.1016/S0960-894X(00)80510-7 ]