ID: ALA1160016

Max Phase: Preclinical

Molecular Formula: C20H24O20P4

Molecular Weight: 708.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OC(=O)c2ccccc2)C(OP(=O)(O)O)C1OP(=O)(O)O)c1ccccc1

Standard InChI:  InChI=1S/C20H24O20P4/c21-19(11-7-3-1-4-8-11)35-13-15(37-41(23,24)25)17(39-43(29,30)31)14(36-20(22)12-9-5-2-6-10-12)18(40-44(32,33)34)16(13)38-42(26,27)28/h1-10,13-18H,(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)

Standard InChI Key:  XPBOOPHBJBRNQZ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 708.29

Molecular Weight (Monoisotopic): 707.9811

AlogP: 0.36

#Rotatable Bonds: 12

Polar Surface Area: 319.64

Molecular Species: ACID

HBA: 12

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.16

CX Basic pKa:

CX LogP: 0.71

CX LogD: -14.83

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.11

Np Likeness Score: 0.40

References

1. 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]

Source

Source(1):

• Scientific Literature