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
Structure
3D MOL 2D MOL
#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
CHEMBL95013
CAS Number
268730-08-1
DrugBank ID
DB07002
TTD ID
D0OW8M
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 Interaction Atlas (MIA) 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) 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.