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mannitol bis-phosphate ID: ALA258208
PubChem CID: 4369446
Max Phase: Preclinical
Molecular Formula: C6H16O12P2
Molecular Weight: 342.13
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Synonyms: Mannitol Bis-Phosphate | 1,6-DI-O-PHOSPHONO-D-MANNITOL|D-MANNITOL-1,6-DIPHOSPHATE|CHEMBL258208|M2P|mannitol bis-phosphate|SCHEMBL16416132|BDBM50380322|DB04733|PD006441|NS00070798|Q27095471
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
Molfile:
RDKit 2D
20 19 0 0 0 0 0 0 0 0999 V2000
1.7865 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0714 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3569 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3576 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0720 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9299 0.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2154 0.2083 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.8029 0.9227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6279 -0.5062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5010 -0.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0720 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3576 1.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3569 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0714 1.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5003 0.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2148 -0.2042 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.9293 -0.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6273 0.5102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8023 -0.9187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0
1 11 1 0
2 3 1 0
4 2 1 0
2 15 1 1
3 16 1 0
5 4 1 0
4 14 1 6
6 5 1 0
5 13 1 6
6 12 1 1
7 8 2 0
9 8 1 0
10 8 1 0
11 8 1 0
16 17 1 0
18 17 1 0
19 17 1 0
20 17 2 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 342.13Molecular Weight (Monoisotopic): 342.0117AlogP: -3.35#Rotatable Bonds: 9Polar Surface Area: 214.44Molecular Species: ACIDHBA: 8HBD: 8#RO5 Violations: 1HBA (Lipinski): 12HBD (Lipinski): 8#RO5 Violations (Lipinski): 2CX Acidic pKa: 1.19CX Basic pKa: ┄CX LogP: -3.98CX LogD: -10.57Aromatic Rings: ┄Heavy Atoms: 20QED Weighted: 0.19Np 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 ]