Details of the Drug

General Information of Drug (ID: DMC812I)

Drug Name
US9434727, 153
Synonyms SCHEMBL17223023; CHEMBL3892497; BDBM249555; US9434727, 153
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 488.4
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C22H22F6N4O2
IUPAC Name
1-[3-[4-[3,5-bis(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]ethanone
Canonical SMILES
CC(=O)N1CCC2=C(C1)NN=C2C(=O)N3CCC(CC3)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C22H22F6N4O2/c1-12(33)32-7-4-17-18(11-32)29-30-19(17)20(34)31-5-2-13(3-6-31)14-8-15(21(23,24)25)10-16(9-14)22(26,27)28/h8-10,13H,2-7,11H2,1H3,(H,29,30)
InChIKey
UYJQGBUMNGFPIF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118483501
ChEBI ID
CHEMBL3892497
TTD ID
D04BAA
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Plasma retinol-binding protein (RBP4) TT0C8BY RET4_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Substituted 4-phenylpiperidines, their preparation and use. US9434727.