Details of the Drug

General Information of Drug (ID: DMWVULN)

Drug Name

AR-C102222

Synonyms

AR-C102222; CHEMBL447183; 5-(4-Amino-5,8-difluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbonyl)pyridine-2-carbonitrile; 1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE; SCHEMBL7806912; ZINC1489460; BDBM50124535; DB07405; NCGC00371031-01; 5-[(4'-amino-5',8'-difluoro-1H,1'H-spiro[piperidine-4,2'-quinazolin]-1-yl)carbonyl]pyridine-2-carbonitrile; 5-(4-Amino-5,8-difluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbonyl)pyridine-2-carbonitrile, 3

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)

382.4

Logarithm of the Partition Coefficient (xlogp)

1.2

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C19H16F2N6O
IUPAC Name: 5-(4-amino-5,8-difluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbonyl)pyridine-2-carbonitrile
Canonical SMILES: C1CN(CCC12NC3=C(C=CC(=C3C(=N2)N)F)F)C(=O)C4=CN=C(C=C4)C#N
InChI: InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)
InChIKey: GIZYIOOBBUHOBS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9886249
DrugBank ID: DB07405
TTD ID: D05VAB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nitric-oxide synthase brain (NOS1)	TTZUFI5	NOS1_HUMAN	Inhibitor	[1]
Nitric-oxide synthase inducible (NOS2)	TTF10I9	NOS2_HUMAN	Inhibitor	[1]

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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
Nitric-oxide synthase inducible (NOS2)	DTT	NOS2	4.24E-02	-0.27	-0.88

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase. Nat Chem Biol. 2008 Nov;4(11):700-7.