Details of the Drug

General Information of Drug (ID: DM0FKV9)

Drug Name

PSB-0788

Synonyms

PSB 0788; PSB-0788; CHEMBL482436; 1027513-54-7; GTPL6561; SCHEMBL16099412; PSB0788; MolPort-023-276-691; ZINC49867711; BDBM50268129; AKOS024457473; B7313; J-000778; 8-(4-(4-(4-chlorobenzyl)piperazine-1-sulfonyl)phenyl)-1-propylxanthine; 8-[4-[4-(4-Chlorobenzyl)piperazide-1-sulfonyl)phenyl]]-1-propylxanthine; 8-(4-(4-(4-chlorobenzyl)piperazin-1-ylsulfonyl)phenyl)-1-propyl-1H-purine-2,6(3H,7H)-dione

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): 1

Molecular Weight (mw)

543

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C25H27ClN6O4S
IUPAC Name: 8-[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
Canonical SMILES: CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)N4CCN(CC4)CC5=CC=C(C=C5)Cl
InChI: InChI=1S/C25H27ClN6O4S/c1-2-11-32-24(33)21-23(29-25(32)34)28-22(27-21)18-5-9-20(10-6-18)37(35,36)31-14-12-30(13-15-31)16-17-3-7-19(26)8-4-17/h3-10H,2,11-16H2,1H3,(H,27,28)(H,29,34)
InChIKey: JQZJACVYMPKVDS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 44186581
TTD ID: D05XGF

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	[2]
Adenosine A2a receptor (ADORA2A)	TTM2AOE	AA2AR_HUMAN	Inhibitor	[2]
Adenosine A2b receptor (ADORA2B)	TTNE7KG	AA2BR_HUMAN	Inhibitor	[2]

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

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction 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: 6561).
2	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.