D-3-deoxyphosphatidylinositol ether lipid

ID: ALA1685066

Cas Number: 253440-95-8

PubChem CID: 399457

Max Phase: Preclinical

Molecular Formula: C28H57O10P

Molecular Weight: 584.73

Molecule Type: Small molecule

Names and Identifiers

Synonyms: D-3-Deoxyphosphatidylinositol Ether Lipid | PX-316|253440-95-8|4402R6R78D|CHEMBL1685066|UNII-4402R6R78D|OMDPI|D-3-Deoxyphosphatidylinositol Ether Lipid|1-((1-o-Octadecyl-2-O-methyl-sn-glycerophospho)-1D-3-deoxy-myo-inositol|D-Myo-inositol, 3-deoxy-, 1-((2R)-2-methoxy-3-(octadecyloxy)propyl hydrogen phosphate)|D-myo-Inositol, 3-deoxy-, 1-[(2R)-2-methoxy-3-(octadecyloxy)propyl hydrogen phosphate]|213388-41-1|SCHEMBL21827058|DTXSID801125833|BDBM50338967|NSC710297|NSC-710297|[(2R)-2-methoxy-3-octadeShow More⌵

Canonical SMILES:  CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)C[C@H]1O)OC

Standard InChI:  InChI=1S/C28H57O10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-21-23(35-2)22-37-39(33,34)38-28-25(30)20-24(29)26(31)27(28)32/h23-32H,3-22H2,1-2H3,(H,33,34)/t23-,24-,25-,26+,27-,28-/m1/s1

Standard InChI Key:  GJZGRYXGQBWBEB-AVMFAVRISA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1685066

   Omdpi

2. Alternative Forms:

   

   ALA1685066

   Ammonium salt of OMDPI

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: 584.73

Molecular Weight (Monoisotopic): 584.3689

AlogP: 4.63

#Rotatable Bonds: 25

Polar Surface Area: 155.14

Molecular Species: ACID

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.83

CX Basic pKa: ┄

CX LogP: 4.68

CX LogD: 2.30

Aromatic Rings: ┄

Heavy Atoms: 39

QED Weighted: 0.08

Np Likeness Score: 1.11

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]

2. PubChem BioAssay data set, 

3.  (2017)  Inhibitors of grb2-associated binding protein 1 (gab1) and methods of treating cancer using the same, 

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data