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
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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)