Details of the Drug

General Information of Drug (ID: DMRZJU5)

Drug Name

2,6-dimethyl-8-ethyl-1-deazapurine

Synonyms

133240-06-9; 2-Ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine; 2-ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridine; CHEMBL221579; 3H-Imidazo[4,5-b]pyridine,2-ethyl-5,7-dimethyl-; 5,7-Dimethyl-2-ethylimidazo[4,5-b]pyridine; 3H-Imidazo[4,5-b]pyridine, 2-ethyl-5,7-dimethyl-; 2,6-dimethyl-8-ethyl-1-deazapurine; ACMC-20dzbe; SCHEMBL1918476; CTK4B8431; DTXSID40431137; XWWJWZJOSWSJQV-UHFFFAOYSA-N; ZINC22058897; BDBM50205288; ANW-72022; AKOS000278272; AKOS015904384; RTX-011778; FCH1411209; AM803160; SC-21701; KB-23752; AJ-80864; TC-160767

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)

175.23

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C10H13N3
IUPAC Name: 2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine
Canonical SMILES: CCC1=NC2=C(N1)C(=CC(=N2)C)C
InChI: InChI=1S/C10H13N3/c1-4-8-12-9-6(2)5-7(3)11-10(9)13-8/h5H,4H2,1-3H3,(H,11,12,13)
InChIKey: XWWJWZJOSWSJQV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9815374
CAS Number: 133240-06-9
TTD ID: D03KLO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A1 receptor (ADORA1)	TTK25J1	AA1R_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	2,6,8-trisubstituted 1-deazapurines as adenosine receptor antagonists. J Med Chem. 2007 Feb 22;50(4):828-34.