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
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.