Phosphoric acid mono-((1S,2S,3R,4S,5S,6S)-2,5-dihydroxy-3,4,6-tris-phosphonooxy-cyclohexyl) ester

ID: ALA158474

Chembl Id: CHEMBL158474

PubChem CID: 10815229

Max Phase: Preclinical

Molecular Formula: C6H16O18P4

Molecular Weight: 500.07

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=P(O)(O)O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H]1OP(=O)(O)O

Standard InChI:  InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4-,5-,6+/m0/s1

Standard InChI Key:  ZAWIXNGTTZTBKV-VLFADPLGSA-N

Alternative Forms

Associated Targets(non-human)

ITPR3 Inositol 1,4,5-trisphosphate receptor type 3 (10 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 500.07Molecular Weight (Monoisotopic): 499.9287AlogP: -3.37#Rotatable Bonds: 8
Polar Surface Area: 307.50Molecular Species: ACIDHBA: 10HBD: 10
#RO5 Violations: 2HBA (Lipinski): 18HBD (Lipinski): 10#RO5 Violations (Lipinski): 3
CX Acidic pKa: 0.35CX Basic pKa: CX LogP: -4.28CX LogD: -19.16
Aromatic Rings: Heavy Atoms: 28QED Weighted: 0.15Np Likeness Score: 0.63

References

1. Chung SK, Shin BG, Chang YT, Suh BC, Kim KT..  (1998)  Syntheses of D- and L-myo-inositol 1,2,4,5-tetrakisphosphate and stereoselectivity of the I(1,4,5)P3 receptor binding.,  (6): [PMID:9871578] [10.1016/s0960-894x(98)00081-x]

Source