Details of the Drug

General Information of Drug (ID: DM58O3I)

Drug Name

NE21650

Synonyms

CHEMBL414849; NE-21650; Ne 21650; GTPL3167; BDBM50173792; 2-(2-aminophenyl)-1-hydroxyethane-1,1-diyldiphosphonic acid; [2-(2-aminophenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid; [2-(2-Amino-phenyl)-1-hydroxy-1-phosphono-ethyl]-phosphonic acid; hydrogen [2-(2-azaniumylphenyl)-1-hydroxy-1-phosphonatoethyl]phosphonate

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

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

297.14

Logarithm of the Partition Coefficient (xlogp)

-2.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C8H13NO7P2
IUPAC Name: [2-(2-aminophenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
Canonical SMILES: C1=CC=C(C(=C1)CC(O)(P(=O)(O)O)P(=O)(O)O)N
InChI: InChI=1S/C8H13NO7P2/c9-7-4-2-1-3-6(7)5-8(10,17(11,12)13)18(14,15)16/h1-4,10H,5,9H2,(H2,11,12,13)(H2,14,15,16)
InChIKey: VJXYJONFUZXZJZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9994754
TTD ID: D03ZDC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Geranyltranstransferase (FDPS)	TTIKWV4	FPPS_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Geranyltranstransferase (FDPS)	DTT	FDPS	7.06E-03	-0.73	-2.57

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression 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: 3167).
2	Identification of a bisphosphonate that inhibits isopentenyl diphosphate isomerase and farnesyl diphosphate synthase. Biochem Biophys Res Commun. 2002 Jan 18;290(2):869-73.