Phosphatidylinositol(3,4,5)-trisphosphate

ID: ALA1685065

Cas Number: 165689-82-7

PubChem CID: 643963

Max Phase: Preclinical

Molecular Formula: C41H82O22P4

Molecular Weight: 1050.98

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Phosphatidylinositol(3,4,5)-Trisphosphate | 165689-82-7|CHEMBL1685065|CHEBI:84244|1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)|Phosphatidylinositol(3,4,5)-Trisphosphate|[(2R)-3-[[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate|(2R)-3-(((((1S,2S,3R,4S,5S,6S)-2,6-Dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl)oxy)(hydroxy)phosphoryl)oxy)propane-1,2-diyl dipalmitate|dipalmitolyphosphoinositolShow More⌵

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC

Standard InChI:  InChI=1S/C41H82O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)57-31-33(59-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-58-67(55,56)63-38-36(44)39(60-64(46,47)48)41(62-66(52,53)54)40(37(38)45)61-65(49,50)51/h33,36-41,44-45H,3-32H2,1-2H3,(H,55,56)(H2,46,47,48)(H2,49,50,51)(H2,52,53,54)/t33-,36+,37+,38-,39+,40-,41-/m1/s1

Standard InChI Key:  ZSZXYWFCIKKZBT-IVYVYLGESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1685065

   PHOSPHATIDYLINOSITOL-TRISPHOSPHATE

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1050.98

Molecular Weight (Monoisotopic): 1050.4248

AlogP: ┄

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HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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Np Likeness Score: ┄

References

1. Ahad AM, Zuohe S, Du-Cuny L, Moses SA, Zhou LL, Zhang S, Powis G, Meuillet EJ, Mash EA..  (2011)  Development of sulfonamide AKT PH domain inhibitors.,  19  (6): [PMID:21353784] [10.1016/j.bmc.2011.01.049]

Source

Source(1):

• Scientific Literature