Details of the Drug

General Information of Drug (ID: DMCJG8Z)

Drug Name
US9434727, 93
Synonyms SCHEMBL17222937; CHEMBL3890367; BDBM249495; US9434727, 93
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 510.4
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C22H22F8N4O
IUPAC Name
[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone
Canonical SMILES
C1CN(CCC1C2=C(C(=C(C=C2)F)F)C(F)(F)F)C(=O)C3=NNC4=C3CN(CC4)CCC(F)(F)F
InChI
InChI=1S/C22H22F8N4O/c23-15-2-1-13(17(18(15)24)22(28,29)30)12-3-8-34(9-4-12)20(35)19-14-11-33(10-6-21(25,26)27)7-5-16(14)31-32-19/h1-2,12H,3-11H2,(H,31,32)
InChIKey
GUCHXVVEHJYGON-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118483410
ChEBI ID
CHEMBL3890367
TTD ID
D02TPQ
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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. US10072016.