Phosphatidylinositol 4,5-bisphosphate

ID: ALA4467442

Chembl Id: CHEMBL4467442

PubChem CID: 24742075

Max Phase: Preclinical

Molecular Formula: C47H85O19P3

Molecular Weight: 1047.10

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O

Standard InChI:  InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11-,19-17-,24-22-,30-28-/t39?,42-,43+,44+,45-,46-,47-/m1/s1

Standard InChI Key:  CNWINRVXAYPOMW-WJUYXORRSA-N

Alternative Forms

1. Parent:

   

   ALA4467442

   [1-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1047.10

Molecular Weight (Monoisotopic): 1046.4898

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References

1. D'Agostino EH, Flynn AR, Cornelison JL, Mays SG, Patel A, Jui NT, Ortlund EA..  (2020)  Development of a Versatile and Sensitive Direct Ligand Binding Assay for Human NR5A Nuclear Receptors.,  11  (3): [PMID:32184971] [10.1021/acsmedchemlett.9b00442]

Source

Source(1):

• Scientific Literature