(L)-myo-inositol 1,4,5-triphosphate

ID: ALA1161456

Chembl Id: CHEMBL1161456

PubChem CID: 44375114

Max Phase: Preclinical

Molecular Formula: C6H15O14P3

Molecular Weight: 404.09

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=P(O)(O)OC1CC(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O

Standard InChI:  InChI=1S/C6H15O14P3/c7-2-1-3(18-21(9,10)11)4(8)6(20-23(15,16)17)5(2)19-22(12,13)14/h2-8H,1H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)

Standard InChI Key:  GHYKQXTYUPPQMF-UHFFFAOYSA-N

Associated Targets(Human)

ITPR2 Tbio Inositol 1,4,5-trisphosphate receptor (13 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: 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: 404.09Molecular Weight (Monoisotopic): 403.9675AlogP: -2.45#Rotatable Bonds: 6
Polar Surface Area: 240.74Molecular Species: ACIDHBA: 8HBD: 8
#RO5 Violations: 1HBA (Lipinski): 14HBD (Lipinski): 8#RO5 Violations (Lipinski): 2
CX Acidic pKa: 0.62CX Basic pKa: CX LogP: -3.46CX LogD: -14.21
Aromatic Rings: Heavy Atoms: 23QED Weighted: 0.21Np Likeness Score: 1.21

References

1. Sawyer DA, Potter BV.  (1991)  Total synthesis of L-2,2-difluoro-2-deoxy-MYO-inositol 1,4,5-trisphosphate, a potent inhibitor of the enzymes of d-MYO-inositol 1,4,5-trisphosphate metabolism,  (12): [10.1016/S0960-894X(01)81052-0]
2. Sawyer DA, Potter BV.  (1991)  Total synthesis of L-2,2-difluoro-2-deoxy-MYO-inositol 1,4,5-trisphosphate, a potent inhibitor of the enzymes of d-MYO-inositol 1,4,5-trisphosphate metabolism,  (12): [10.1016/S0960-894X(01)81052-0]

Source