Details of the Drug

General Information of Drug (ID: DMU93JL)

Drug Name
R 80122
Indication
Disease Entry ICD 11 Status REF
Cardiovascular disease BA00-BE2Z Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 459.5
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C26H29N5O3
IUPAC Name
N-cyclohexyl-N-methyl-2-[(E)-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)-phenylmethylidene]amino]oxyacetamide
Canonical SMILES
CN(C1CCCCC1)C(=O)CO/N=C(\\C2=CC=CC=C2)/C3=CC4=C(C=C3)N=C5NC(=O)CN5C4
InChI
InChI=1S/C26H29N5O3/c1-30(21-10-6-3-7-11-21)24(33)17-34-29-25(18-8-4-2-5-9-18)19-12-13-22-20(14-19)15-31-16-23(32)28-26(31)27-22/h2,4-5,8-9,12-14,21H,3,6-7,10-11,15-17H2,1H3,(H,27,28,32)/b29-25+
InChIKey
VHDUUXNHZLBGHQ-XLVZBRSZSA-N
Cross-matching ID
PubChem CID
135544124
CAS Number
133718-29-3
TTD ID
D0W0TH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phosphodiesterase 3 (PDE3) TTZCG4L NOUNIPROTAC Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001304)
2 Inhibition of human cardiac cyclic AMP-phosphodiesterases by R 80122, a new selective cyclic AMP-phosphodiesterase III inhibitor: a comparison with other cardiotonic compounds. J Pharmacol Exp Ther. 1992 Oct;263(1):6-14.