Details of the Drug

General Information of Drug (ID: DM6GSCV)

Drug Name
Quinoline derivative 10
Synonyms PMID27724045-Compound-13
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 550
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C25H27ClF3N7O2
IUPAC Name
2-[(3S)-3-aminopyrrolidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
Canonical SMILES
C1CN(C[C@H]1N)C2=NC3=C(C=C2)C(=C(C=C3)Cl)C(=O)NCC(C4=CN=C(N=C4)C(F)(F)F)N5CCOCC5
InChI
InChI=1S/C25H27ClF3N7O2/c26-18-2-3-19-17(1-4-21(34-19)36-6-5-16(30)14-36)22(18)23(37)31-13-20(35-7-9-38-10-8-35)15-11-32-24(33-12-15)25(27,28)29/h1-4,11-12,16,20H,5-10,13-14,30H2,(H,31,37)/t16-,20?/m0/s1
InChIKey
WVZNREBVNBJZKF-DJZRFWRSSA-N
Cross-matching ID
PubChem CID
44247634
TTD ID
D05KRX

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]
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
P2X purinoceptor 7 (P2RX7) DTT P2RX7 3.17E-01 -0.1 -0.22
P2X purinoceptor 7 (P2RX7) DTT P2RX7 5.97E-02 0.16 0.37
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.