Details of the Drug

General Information of Drug (ID: DMUCIPE)

Drug Name
US9650366, 9
Synonyms SCHEMBL17670002; OGVARLFWIBVKET-UHFFFAOYSA-N; BDBM308058; US9650366, 9; N-[3-({5-[2-(3-hydroxypropyl)-2H-tetrazol-5-yl]pyridin-3-yl}ethynyl)phenyl]-3-methyl-2-furamide
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 428.4
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C23H20N6O3
IUPAC Name
N-[3-[2-[5-[2-(3-hydroxypropyl)tetrazol-5-yl]pyridin-3-yl]ethynyl]phenyl]-3-methylfuran-2-carboxamide
Canonical SMILES
CC1=C(OC=C1)C(=O)NC2=CC=CC(=C2)C#CC3=CC(=CN=C3)C4=NN(N=N4)CCCO
InChI
InChI=1S/C23H20N6O3/c1-16-8-11-32-21(16)23(31)25-20-5-2-4-17(13-20)6-7-18-12-19(15-24-14-18)22-26-28-29(27-22)9-3-10-30/h2,4-5,8,11-15,30H,3,9-10H2,1H3,(H,25,31)
InChIKey
OGVARLFWIBVKET-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
121268893
ChEBI ID
CHEMBL5786084
TTD ID
D0Z0BQ
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tyrosine-protein kinase EIF2AK2 (p68) TTXEZJ4 E2AK2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Heterocycle-substituted pyridyl benzothiophenes as kinase inhibitors. US9650366.