Details of the Drug

General Information of Drug (ID: DM0OYCX)

Drug Name
Bicyclic heteroaryl amide derivative 3
Synonyms PMID27724045-Compound-25
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 421.5
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C24H31N5O2
IUPAC Name
2-(1-adamantyl)-N-[2-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyridin-4-yl]acetamide
Canonical SMILES
C1CN(C[C@@H]1N)C(=O)C2=NN3C=CC=C(C3=C2)NC(=O)CC45CC6CC(C4)CC(C6)C5
InChI
InChI=1S/C24H31N5O2/c25-18-3-5-28(14-18)23(31)20-9-21-19(2-1-4-29(21)27-20)26-22(30)13-24-10-15-6-16(11-24)8-17(7-15)12-24/h1-2,4,9,15-18H,3,5-8,10-14,25H2,(H,26,30)/t15?,16?,17?,18-,24?/m1/s1
InChIKey
CHANXFBBIWKIAI-ZWGBCBFGSA-N
Cross-matching ID
PubChem CID
25097947
TTD ID
D0OG3Z

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.