ID: ALA1161456

Max Phase: Preclinical

Molecular Formula: C6H15O14P3

Molecular Weight: 404.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=P(O)(O)OC1CC(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O

Standard InChI:  InChI=1S/C6H15O14P3/c7-2-1-3(18-21(9,10)11)4(8)6(20-23(15,16)17)5(2)19-22(12,13)14/h2-8H,1H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)

Standard InChI Key:  GHYKQXTYUPPQMF-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: 404.09

Molecular Weight (Monoisotopic): 403.9675

AlogP: -2.45

#Rotatable Bonds: 6

Polar Surface Area: 240.74

Molecular Species: ACID

HBA: 8

HBD: 8

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 0.62

CX Basic pKa:

CX LogP: -3.46

CX LogD: -14.21

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.21

Np Likeness Score: 1.21

References

1. Sawyer DA, Potter BV.  (1991)  Total synthesis of L-2,2-difluoro-2-deoxy-MYO-inositol 1,4,5-trisphosphate, a potent inhibitor of the enzymes of d-MYO-inositol 1,4,5-trisphosphate metabolism,  1  (12): [10.1016/S0960-894X(01)81052-0]

2. Sawyer DA, Potter BV.  (1991)  Total synthesis of L-2,2-difluoro-2-deoxy-MYO-inositol 1,4,5-trisphosphate, a potent inhibitor of the enzymes of d-MYO-inositol 1,4,5-trisphosphate metabolism,  1  (12): [10.1016/S0960-894X(01)81052-0]

Source

Source(1):

• Scientific Literature