Details of the Drug

General Information of Drug (ID: DMAH4P8)

• Drug Name: Quinoline derivative 13
• Synonyms: PMID27724045-Compound-8
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 432
  Logarithm of the Partition Coefficient (xlogp); 3.8
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C23H30ClN3O3
  IUPAC Name: 6-chloro-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(4-hydroxypiperidin-1-yl)quinoline-5-carboxamide
  Canonical SMILES: C[C@H]1CCC[C@](C1)(CNC(=O)C2=C(C=CC3=C2C=CC(=N3)N4CCC(CC4)O)Cl)O
  InChI: InChI=1S/C23H30ClN3O3/c1-15-3-2-10-23(30,13-15)14-25-22(29)21-17-4-7-20(26-19(17)6-5-18(21)24)27-11-8-16(28)9-12-27/h4-7,15-16,28,30H,2-3,8-14H2,1H3,(H,25,29)/t15-,23-/m0/s1
  InChIKey: BAHOQKHEWZJWME-WNSKOXEYSA-N
• Cross-matching ID:
  PubChem CID: 25015093
  TTD ID: D0B7KM

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 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

References

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