Details of the Drug

General Information of Drug (ID: DM3K2TI)

Drug Name

(2R)-2-Methyl-4,5-dideoxy

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

242.16

Logarithm of the Partition Coefficient (xlogp)

-1.4

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C7H15O7P
IUPAC Name: (2R,3S)-3-hydroxy-2-methyl-6-phosphonooxyhexanoic acid
Canonical SMILES: C[C@H]([C@H](CCCOP(=O)(O)O)O)C(=O)O
InChI: InChI=1S/C7H15O7P/c1-5(7(9)10)6(8)3-2-4-14-15(11,12)13/h5-6,8H,2-4H2,1H3,(H,9,10)(H2,11,12,13)/t5-,6+/m1/s1
InChIKey: MQRCYOMQUQMVCH-RITPCOANSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Phosphogluconate dehydrogenase (PGD)	TTZ3IFB	6PGD_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Synthesis 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.