Details of the Drug

General Information of Drug (ID: DM9FXE7)

Drug Name
Quinoline derivative 12
Synonyms PMID27724045-Compound-7
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 417.9
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H28ClN3O3
IUPAC Name
6-chloro-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinoline-5-carboxamide
Canonical SMILES
C[C@H]1CCC[C@](C1)(CNC(=O)C2=C(C=CC3=C2C=CC(=N3)N4CC[C@H](C4)O)Cl)O
InChI
InChI=1S/C22H28ClN3O3/c1-14-3-2-9-22(29,11-14)13-24-21(28)20-16-4-7-19(26-10-8-15(27)12-26)25-18(16)6-5-17(20)23/h4-7,14-15,27,29H,2-3,8-13H2,1H3,(H,24,28)/t14-,15+,22-/m0/s1
InChIKey
GTFTZKPCYSYNOU-KIMHZCHSSA-N
Cross-matching ID
PubChem CID
25015092
TTD ID
D01EBW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2X purinoceptor 7 (P2RX7) TT473XN P2RX7_HUMAN Antagonist [1]
Voltage-gated potassium channel Kv11.1 (KCNH2) TTQ6VDM KCNH2_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Voltage-gated potassium channel Kv11.1 (KCNH2) DTT KCNH2 3.26E-02 -0.17 -0.31
Voltage-gated potassium channel Kv11.1 (KCNH2) DTT KCNH2 9.12E-01 -0.01 -0.03
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 P2X7 receptor antagonists: a patent review (2010-2015).Expert Opin Ther Pat. 2017 Mar;27(3):257-267.