Details of the Drug

General Information of Drug (ID: DMI7J1L)

Drug Name
A-740003
Synonyms
A-740003; 861393-28-4; A 740003; n-(1-(((cyanoamino)(5-quinolinylimino)methyl)amino)-2,2-dimethylpropyl)-3,4-dimethoxybenzeneacetamide; (E)-N-(1-((cyanamido(quinolin-5-ylamino)methylene)amino)-2,2-dimethylpropyl)-2-(3,4-dimethoxyphenyl)acetamide; CHEMBL255787; SCHEMBL3357263; MolPort-044-567-676; EX-A1789; AKOS022184697; RL05324; CS-0297; Benzeneacetamide, N-(1-(((cyanoamino)(5-quinolinylamino)methylene)amino)-2,2-dimethylpropyl)-3,4-dimethoxy-; HY-50697; Benzeneacetamide, N-(1-(((cyanoamino)(5-quinolinylimino)methyl)ami
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 474.6
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C26H30N6O3
IUPAC Name
N-[1-[(E)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
Canonical SMILES
CC(C)(C)C(NC(=O)CC1=CC(=C(C=C1)OC)OC)/N=C(/NC#N)\\NC2=CC=CC3=C2C=CC=N3
InChI
InChI=1S/C26H30N6O3/c1-26(2,3)24(31-23(33)15-17-11-12-21(34-4)22(14-17)35-5)32-25(29-16-27)30-20-10-6-9-19-18(20)8-7-13-28-19/h6-14,24H,15H2,1-5H3,(H,31,33)(H2,29,30,32)
InChIKey
PUHSRMSFDASMAE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
23232014
CAS Number
861393-28-4
TTD ID
D0U5ML
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD 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 Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
P2X purinoceptor 7 (P2RX7) DTT P2RX7 1.11E-06 0.37 0.49
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4119).
2 Purinergic P2X(7) receptor antagonists: Chemistry and fundamentals of biological screening. Bioorg Med Chem. 2009 Jul 15;17(14):4861-5.