ID: ALA1161466

Max Phase: Preclinical

Molecular Formula: C6H13F2O14P3

Molecular Weight: 440.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=P(O)(O)OC1C(O)C(OP(=O)(O)O)C(F)(F)C(O)C1OP(=O)(O)O

Standard InChI:  InChI=1S/C6H13F2O14P3/c7-6(8)4(10)3(21-24(14,15)16)2(20-23(11,12)13)1(9)5(6)22-25(17,18)19/h1-5,9-10H,(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)

Standard InChI Key:  JEHSVQICCQDKLQ-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: 440.07

Molecular Weight (Monoisotopic): 439.9486

AlogP: -2.21

#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: 0.27

CX Basic pKa:

CX LogP: -2.82

CX LogD: -14.47

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.20

Np Likeness Score: 0.81

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]

3. 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