Drug Information

Drug General Information
Drug ID
D02DMS
Former ID
DNC000005
Drug Name
(2R)-2-methyl-4-deoxy and 2,4-dideoxy
Drug Type
Small molecular drug
Indication Discovery agent Investigative [535749]
Structure
Download
2D MOL

3D MOL
Formula
C45H55N9O6
Canonical SMILES
CC(C(=O)NC(CC1=CC2=CC=CC=C2C=C1)C(=O)NC(C)C(=O)NC(CC3=C<br />NC4=CC=CC=C43)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCCN)C(=O)N<br />)N
InChI
1S/C45H55N9O6/c1-27(47)41(56)52-38(24-30-19-20-31-14-6-7-15-32(31)22-30)43(58)50-28(2)42(57)53-39(25-33-26-49-35-17-9-8-16-34(33)35)45(60)54-37(23-29-12-4-3-5-13-29)44(59)51-36(40(48)55)18-10-11-21-46/h3-9,12-17,19-20,22,26-28,36-39,49H,10-11,18,21,23-25,46-47H2,1-2H3,(H2,48,55)(H,50,58)(H,51,59)(H,52,56)(H,53,57)(H,54,60)/t27-,28+,36+,37-,38-,39+/m1/s1
InChIKey
HRNLPPBUBKMZMT-RDRUQFPZSA-N
PubChem Compound ID
6918245
PubChem Substance ID
12014785, 14840706, 14913912, 17194766, 43529628, 50458611, 57371849, 103324988, 114787673, 128102836, 134339561, 134340053, 135652164, 152344468, 164830533, 175268741, 226749768, 252543019
Target and Pathway
Target(s) 6-phosphogluconate dehydrogenase, decarboxylating Target Info Inhibitor [535749]
BioCyc Pathway Pentose phosphate pathway
Pentose phosphate pathway (oxidative branch)
KEGG Pathway Pentose phosphate pathway
Glutathione metabolism
Metabolic pathways
Biosynthesis of antibiotics
Carbon metabolism
PANTHER Pathway Pentose phosphate pathway
PathWhiz Pathway Warburg Effect
WikiPathways NRF2 pathway
Nuclear Receptors Meta-Pathway
Metabolism of carbohydrates
Pentose Phosphate Pathway
References
Ref 535749Synthesis and biological evaluation of substrate-based inhibitors of 6-phosphogluconate dehydrogenase as potential drugs against African trypanosomiasis. Bioorg Med Chem. 2003 Jul 17;11(14):3205-14.
Ref 535749Synthesis and biological evaluation of substrate-based inhibitors of 6-phosphogluconate dehydrogenase as potential drugs against African trypanosomiasis. Bioorg Med Chem. 2003 Jul 17;11(14):3205-14.

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