ID: ALA3349691

Max Phase: Preclinical

Molecular Formula: C6H16O18P4

Molecular Weight: 500.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=P(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

Standard InChI:  InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m1/s1

Standard InChI Key:  CIPFCGZLFXVXBG-XCMZKKERSA-N

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

Properties

Molecular Weight: 500.07

Molecular Weight (Monoisotopic): 499.9287

AlogP: -3.37

#Rotatable Bonds: 8

Polar Surface Area: 307.50

Molecular Species: ACID

HBA: 10

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.33

CX Basic pKa:

CX LogP: -4.28

CX LogD: -19.16

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.15

Np Likeness Score: 0.75

References

1. Kozikowski AP, Fauq AH, Wilcox RA, Nahorski SR.  (1995)  Chemical synthesis and biological evaluation of 1d-1,2,4,5-InsP4 and its 3-fluorinated counterpart 1d-3-F-1,2,4,5-InsP4 potent 1d-1,4,5-InsP3-like calcium mobilizing analogues,  5  (12): [10.1016/0960-894X(95)00210-K]

2. Mills SJ, Safrany ST, Wilcox RA, Nahorski SR, Potter BV.  (1993)  Synthesis of myo-inositol 1,2,4,5-tetrakisphosphate, a Ca2+-mobilising tetrakisphosphate with a potency similar to myo-inositol 1,4,5-trisphosphate,  3  (8): [10.1016/S0960-894X(00)80007-4]

3. Mills SJ, Safrany ST, Wilcox RA, Nahorski SR, Potter BV.  (1993)  Synthesis of myo-inositol 1,2,4,5-tetrakisphosphate, a Ca2+-mobilising tetrakisphosphate with a potency similar to myo-inositol 1,4,5-trisphosphate,  3  (8): [10.1016/S0960-894X(00)80007-4]

4. 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]

5. 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]

6. Mills SJ, Al-Hafidh J, Westwick J, Potter BV.  (1993)  Myo-inositol 1,4,6-trisphosphate: A new synthetic Ca2+-mobilising inositol phosphate,  3  (12): [10.1016/S0960-894X(01)80723-X]

7. Kwon YU, Im J, Choi G, Kim YS, Choi KY, Chung SK..  (2003)  Synthesis of three enantiomeric pairs of scyllo-inositol phosphate and molecular interactions between all possible regioisomers of scyllo-inositol phosphate and inositol 1,4,5-trisphosphate 3-kinase.,  13  (18): [PMID:12941316] [10.1016/s0960-894x(03)00629-2]

Source

Source(1):

• Scientific Literature