fructose-1,6-bis-phosphate

ID: ALA1089962

Chembl Id: CHEMBL1089962

PubChem CID: 445557

Max Phase: Unknown

Molecular Formula: C6H14O12P2

Molecular Weight: 340.11

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Fructose-1,6-Diphosphate | ANW5CM3PJ7|alpha-D-Fosfructofuranose|UNII-ANW5CM3PJ7|NSC-57553|CHEMBL1089962|CHEBI:40595|ALPHA FRUCTOSE 1,6-DIPHOSPHATE|alpha-D-Fructofuranose 1,6-diphosphate|alpha-D-fructofuranose 1,6-bisphosphate|1,6-di-O-phosphono-alpha-D-fructofuranose|fructose-1,6-diphosphate|Fructose 1,6-diphosphate|alpha-D-Fructofuranose, 1,6-bis(dihydrogen phosphate)|fructose-1,6-bisphosphate|.alpha.-D-Fructofuranose 1,6-diphosphate|SCHEMBL166666|alpha-fructose-1,6-diphosphate|RNBGYGVWRKECFJ-ZShow More⌵

Canonical SMILES:  O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1

Standard InChI Key:  RNBGYGVWRKECFJ-ZXXMMSQZSA-N

Alternative Forms

1. Parent:

   

   ALA1089962

   FRUCTOSE 1,6-DIPHOSPHATE

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 340.11

Molecular Weight (Monoisotopic): 339.9960

AlogP: -2.99

#Rotatable Bonds: 6

Polar Surface Area: 203.44

Molecular Species: ACID

HBA: 8

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 0.89

CX Basic pKa: ┄

CX LogP: -3.01

CX LogD: -10.12

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.24

Np Likeness Score: 1.66

References

1. Boxer MB, Jiang JK, Vander Heiden MG, Shen M, Skoumbourdis AP, Southall N, Veith H, Leister W, Austin CP, Park HW, Inglese J, Cantley LC, Auld DS, Thomas CJ..  (2010)  Evaluation of substituted N,N'-diarylsulfonamides as activators of the tumor cell specific M2 isoform of pyruvate kinase.,  53  (3): [PMID:20017496] [10.1021/jm901577g]

2. Jiang JK, Boxer MB, Vander Heiden MG, Shen M, Skoumbourdis AP, Southall N, Veith H, Leister W, Austin CP, Park HW, Inglese J, Cantley LC, Auld DS, Thomas CJ..  (2010)  Evaluation of thieno[3,2-b]pyrrole[3,2-d]pyridazinones as activators of the tumor cell specific M2 isoform of pyruvate kinase.,  20  (11): [PMID:20451379] [10.1016/j.bmcl.2010.04.015]

3. Fourches D, Barnes JC, Day NC, Bradley P, Reed JZ, Tropsha A..  (2010)  Cheminformatics analysis of assertions mined from literature that describe drug-induced liver injury in different species.,  23  (1): [PMID:20014752] [10.1021/tx900326k]

4. Chan BS, Endo S, Kanai N, Schuster VL..  (2002)  Identification of lactate as a driving force for prostanoid transport by prostaglandin transporter PGT.,  282  (1): [PMID:11997326] [10.1152/ajprenal.00151.2001]

5. Yacovan A, Ozeri R, Kehat T, Mirilashvili S, Sherman D, Aizikovich A, Shitrit A, Ben-Zeev E, Schutz N, Bohana-Kashtan O, Konson A, Behar V, Becker OM..  (2012)  1-(sulfonyl)-5-(arylsulfonyl)indoline as activators of the tumor cell specific M2 isoform of pyruvate kinase.,  22  (20): [PMID:22963766] [10.1016/j.bmcl.2012.08.054]

6. WHO Anatomical Therapeutic Chemical Classification, 

Source

Source(3):

• Scientific Literature
• TP-search Transporter Database
• WHO Anatomical Therapeutic Chemical Classification