Details of the Drug

General Information of Drug (ID: DM9DURZ)

Drug Name

NVP-AAM077

Synonyms

PEAQX

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): 0

Molecular Weight (mw)

454.2

Logarithm of the Partition Coefficient (xlogp)

-1.6

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C17H17BrN3O5P
IUPAC Name: [[1-(4-bromophenyl)ethylamino]-(2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]phosphonic acid
Canonical SMILES: CC(C1=CC=C(C=C1)Br)NC(C2=C3C(=CC=C2)NC(=O)C(=O)N3)P(=O)(O)O
InChI: InChI=1S/C17H17BrN3O5P/c1-9(10-5-7-11(18)8-6-10)19-17(27(24,25)26)12-3-2-4-13-14(12)21-16(23)15(22)20-13/h2-9,17,19H,1H3,(H,20,22)(H,21,23)(H2,24,25,26)
InChIKey: XXZGNAZRWCBSBK-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glutamate receptor ionotropic NMDA 2A (NMDAR2A)	TTKJEMQ	NMDE1_HUMAN	Antagonist	[2]
Glutamate receptor ionotropic NMDA 2B (NMDAR2B)	TTN9D8E	NMDE2_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

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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
Glutamate receptor ionotropic NMDA 2B (NMDAR2B)	DTT	GRIN2B	7.51E-01	-0.06	-0.32
Glutamate receptor ionotropic NMDA 2A (NMDAR2A)	DTT	GRIN2A	8.43E-01	-0.37	-0.45

Molecular Expression Atlas (MEA)

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: 4276).
2	Relating NMDA receptor function to receptor subunit composition: limitations of the pharmacological approach. J Neurosci. 2006 Feb 1;26(5):1331-3.