Details of the Drug

General Information of Drug (ID: DMYSBN3)

Drug Name

AZD-9272

Synonyms

AZD 9272; 327056-26-8; UNII-54SQ9B412I; AZD9272; 54SQ9B412I; 3-fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile; CHEMBL2164550; 3-Fluoro-5-(3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl)benzonitrile; RBSPCALDSNXWEP-UHFFFAOYSA-N; SCHEMBL2027395; GTPL6439; CHEMBL2164551; MolPort-039-338-067; ZINC33980255; BDBM50395923; AKOS027470228; HY-110254; AZD9272, > CS-0033119; J3.560.338G; 3-Fluoro-5-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile

Indication

Disease Entry	ICD 11	Status	REF
Neuropathic pain	8E43.0	Discontinued in Phase 1	[1]
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Therapeutic Class

Analgesics

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

284.22

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C14H6F2N4O
IUPAC Name: 3-fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
Canonical SMILES: C1=CC(=NC=C1F)C2=NOC(=N2)C3=CC(=CC(=C3)C#N)F
InChI: InChI=1S/C14H6F2N4O/c15-10-1-2-12(18-7-10)13-19-14(21-20-13)9-3-8(6-17)4-11(16)5-9/h1-5,7H
InChIKey: RBSPCALDSNXWEP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9838729
CAS Number: 327056-26-8
TTD ID: D0E3SD

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Metabotropic glutamate receptor 1 (mGluR1)	TTVBPDM	GRM1_HUMAN	Modulator	[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

Neuropathic pain

ICD Disease Classification

8E43.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Metabotropic glutamate receptor 1 (mGluR1)	DTT	GRM1	2.31E-01	-0.05	-0.2
Metabotropic glutamate receptor 1 (mGluR1)	DTT	GRM1	2.46E-02	0.11	0.74

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: 6439).
2	Emerging drugs in neuropathic pain. Expert Opin Emerg Drugs. 2007 Mar;12(1):113-26.