ID: ALA258208

Max Phase: Preclinical

Molecular Formula: C6H16O12P2

Molecular Weight: 342.13

Molecule Type: Small molecule

Representations

Synonyms (1): Mannitol Bis-Phosphate
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O

Standard InChI:  InChI=1S/C6H16O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4-,5-,6-/m1/s1

Standard InChI Key:  WOYYTQHMNDWRCW-KVTDHHQDSA-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: 342.13

Molecular Weight (Monoisotopic): 342.0117

AlogP: -3.35

#Rotatable Bonds: 9

Polar Surface Area: 214.44

Molecular Species: ACID

HBA: 8

HBD: 8

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.19

CX Basic pKa:

CX LogP: -3.98

CX LogD: -10.57

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.19

Np Likeness Score: 0.99

References

1. Mabiala-Bassiloua CG, Zwolinska M, Therisod H, Sygusch J, Therisod M..  (2008)  Separate synthesis and evaluation of glucitol bis-phosphate and mannitol bis-phosphate, as competitive inhibitors of fructose bis-phosphate aldolases.,  18  (5): [PMID:18261903] [10.1016/j.bmcl.2008.01.076]

2. Mabiala-Bassiloua CG, Arthus-Cartier G, Hannaert V, Thérisod H, Sygusch J, Thérisod M..  (2011)  Mannitol Bis-phosphate Based Inhibitors of Fructose 1,6-Bisphosphate Aldolases.,  2  (11): [PMID:24900268] [10.1021/ml200129s]

Source

Source(1):

• Scientific Literature