Details of the Drug

General Information of Drug (ID: DMQMV9F)

Drug Name
Apaxifylline
Synonyms BIIP-20; U-98950; BIIP-20-XX
Indication
Disease Entry ICD 11 Status REF
Cognitive impairment 6D71 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 318.37
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H22N4O3
IUPAC Name
8-[(1S)-3-oxocyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione
Canonical SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)[C@H]3CCC(=O)C3
InChI
InChI=1S/C16H22N4O3/c1-3-7-19-14-12(15(22)20(8-4-2)16(19)23)17-13(18-14)10-5-6-11(21)9-10/h10H,3-9H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKey
RUHGOZFOVBMWOO-JTQLQIEISA-N
Cross-matching ID
PubChem CID
60949
CAS Number
151581-23-6
TTD ID
D0BA5K

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 Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Xanthines as Adenosine Receptor Antagonists. Handb Exp Pharmacol. 2011; (200): 10.1007/978-3-642-13443-2_6.
2 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800004779)