Details of the Drug

General Information of Drug (ID: DMU2J3K)

Drug Name

SB-298

Synonyms

SB-298; CHEMBL490262; BDBM50268085

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

400.4

Logarithm of the Partition Coefficient (xlogp)

1.1

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C20H24N4O5
IUPAC Name: N-(2-hydroxyethyl)-2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
Canonical SMILES: CCCN1C(=O)C2=C(C=C(N2)C3=CC=C(C=C3)OCC(=O)NCCO)N(C1=O)C
InChI: InChI=1S/C20H24N4O5/c1-3-9-24-19(27)18-16(23(2)20(24)28)11-15(22-18)13-4-6-14(7-5-13)29-12-17(26)21-8-10-25/h4-7,11,22,25H,3,8-10,12H2,1-2H3,(H,21,26)
InChIKey: DLDXAAWYBLTTEM-UHFFFAOYSA-N

Cross-matching ID

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]
Adenosine A2a receptor (ADORA2A)	TTM2AOE	AA2AR_HUMAN	Inhibitor	[1]
Adenosine A2b receptor (ADORA2B)	TTNE7KG	AA2BR_HUMAN	Inhibitor	[1]
Adenosine A3 receptor (ADORA3)	TTJFY5U	AA3R_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	1-alkyl-8-(piperazine-1-sulfonyl)phenylxanthines: development and characterization of adenosine A2B receptor antagonists and a new radioligand with... J Med Chem. 2009 Jul 9;52(13):3994-4006.