Details of the Drug

General Information of Drug (ID: DMOEQTN)

Drug Name
LF-160335
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 723.7
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C35H36Cl2N6O5S
IUPAC Name
4-[4-[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzenecarboximidamide
Canonical SMILES
CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)N4CCC[C@H]4C(=O)N5CCN(CC5)C(=O)C6=CC=C(C=C6)C(=N)N)Cl)C
InChI
InChI=1S/C35H36Cl2N6O5S/c1-21-19-22(2)40-32-25(21)5-3-7-29(32)48-20-26-27(36)12-13-30(31(26)37)49(46,47)43-14-4-6-28(43)35(45)42-17-15-41(16-18-42)34(44)24-10-8-23(9-11-24)33(38)39/h3,5,7-13,19,28H,4,6,14-18,20H2,1-2H3,(H3,38,39)/t28-/m0/s1
InChIKey
XJEBAAYNUNGRSF-NDEPHWFRSA-N
Cross-matching ID
PubChem CID
9853328
TTD ID
D0J4GG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
B2 bradykinin receptor (BDKRB2) TTGY8IW BKRB2_HUMAN Modulator [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
B2 bradykinin receptor (BDKRB2) DTT BDKRB2 6.64E-04 -0.24 -0.54
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The ChEMBL database in 2017. Nucleic Acids Res. 2017 Jan 4;45(D1):D945-D954.