Details of the Drug

General Information of Drug (ID: DMMKGT4)

Drug Name

analog 3 (Vlattas et al., 1996)

Synonyms

GTPL7994; CHEMBL1160330; analog 3 [Vlattas et al., 1996]; 2-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-methylamino]acetic acid

Indication

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

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

293.11

Logarithm of the Partition Coefficient (xlogp)

-5.3

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C5H13NO9P2
IUPAC Name: 2-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-methylamino]acetic acid
Canonical SMILES: CN(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O
InChI: InChI=1S/C5H13NO9P2/c1-6(4-5(7)8)2-3-14-17(12,13)15-16(9,10)11/h2-4H2,1H3,(H,7,8)(H,12,13)(H2,9,10,11)
InChIKey: YERUUUBBRAPJND-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Diphosphomevalonate decarboxylase (MVD)	TTE5J6X	MVD1_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7994).
2	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 642).