Details of the Drug

General Information of Drug (ID: DM71WQT)

• Drug Name: AR-C133057XX
• Synonyms: CHEMBL114500; 4-({4-[(4-Methoxypyridin-2-Yl)amino]piperidin-1-Yl}carbonyl)benzonitrile; 4-[4-[(4-Methoxypyridin-2-yl)amino]piperidine-1-carbonyl]benzonitrile; 4-{4-[(4-methoxypyridin-2-yl)amino]piperidine-1-carbonyl}benzonitrile; AR-C133057XX; SCHEMBL7824352; CHEBI:95013; BDBM50148167; DB07002; BRD-K40892394-001-01-9; 4-(4-(4-methoxypyridin-2-ylamino)piperidine-1-carbonyl)benzonitrile; 4-[4-(4-Methoxy-pyridin-2-ylamino)-piperidine-1-carbonyl]-benzonitrile

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 336.4
  Logarithm of the Partition Coefficient (xlogp); 2.6
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C19H20N4O2
  IUPAC Name: 4-[4-[(4-methoxypyridin-2-yl)amino]piperidine-1-carbonyl]benzonitrile
  Canonical SMILES: COC1=CC(=NC=C1)NC2CCN(CC2)C(=O)C3=CC=C(C=C3)C#N
  InChI: InChI=1S/C19H20N4O2/c1-25-17-6-9-21-18(12-17)22-16-7-10-23(11-8-16)19(24)15-4-2-14(13-20)3-5-15/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,21,22)
  InChIKey: SZUVGMCKKLJAFX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9797857
  ChEBI ID: CHEBI:95013
  CAS Number: 268730-08-1
  DrugBank ID: DB07002
  TTD ID: D0OW8M

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]

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

References

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