Tetraphosphoric acid-(2,3,6-trihydroxy-2,4,5-tri-phosphonooxy-cyclohexyl) ester

ID: ALA1160286

Chembl Id: CHEMBL1160286

PubChem CID: 46905360

Max Phase: Preclinical

Molecular Formula: C6H18O18P4

Molecular Weight: 502.09

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=P(O)(O)OC1C(O)C(OP(=O)(O)O)C(O[PH](O)(O)O)C(O)C1OP(=O)(O)O

Standard InChI:  InChI=1S/C6H18O18P4/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/h1-11,25H,(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)

Standard InChI Key:  DMSJBTPCWTWRKQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1160286

   (2,5-Dihydroxy-3,4,6-triphosphonooxycyclohexyl)oxy-trihydroxyphosphanium

Molecule Features

Natural Product: No

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: 502.09

Molecular Weight (Monoisotopic): 501.9444

AlogP: -4.07

#Rotatable Bonds: 8

Polar Surface Area: 310.66

Molecular Species: ACID

HBA: 12

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.44

CX Basic pKa: ┄

CX LogP: -5.92

CX LogD: -16.84

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.14

Np Likeness Score: 0.63

References

1. Liu C, Davis RJ, Nahorski SR, Ballereau S, Spiess B, Potter BV..  (1999)  Synthesis, calcium mobilizing, and physicochemical properties of D-chiro-inositol 1,3,4,6-tetrakisphosphate, a novel and potent ligand at the D-myo-inositol 1,4,5-trisphosphate receptor.,  42  (11): [PMID:10354407] [10.1021/jm980733i]

2. Liu C, Davis RJ, Nahorski SR, Ballereau S, Spiess B, Potter BV..  (1999)  Synthesis, calcium mobilizing, and physicochemical properties of D-chiro-inositol 1,3,4,6-tetrakisphosphate, a novel and potent ligand at the D-myo-inositol 1,4,5-trisphosphate receptor.,  42  (11): [PMID:10354407] [10.1021/jm980733i]

Source

Source(1):

• Scientific Literature