General Information of Drug (ID: DMU4N1O)

Drug Name
IGN-2098
Indication
Disease Entry ICD 11 Status REF
Duodenal ulcer DA63 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
0
Molecular Weight 455.4
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 8
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 4
Chemical Identifiers
Formula
C22H32Cl2N4O2
IUPAC Name
4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;dihydrochloride
Canonical SMILES
CC1=C(N=C(NC1=O)NC/C=C\\COC2=CC=CC(=C2)CN3CCCCC3)C.Cl.Cl
InChI
InChI=1S/C22H30N4O2.2ClH/c1-17-18(2)24-22(25-21(17)27)23-11-4-7-14-28-20-10-8-9-19(15-20)16-26-12-5-3-6-13-26;;/h4,7-10,15H,3,5-6,11-14,16H2,1-2H3,(H2,23,24,25,27);2*1H/b7-4-;;
InChIKey
NTLKFRQIRDDXCH-XIFWRFGDSA-N
Cross-matching ID
PubChem CID
135483992
CAS Number
126869-04-3
TTD ID
D0D1YY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histamine H2 receptor (H2R) TTQHJ1K HRH2_HUMAN Antagonist [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 800001447)
2 Effects of IGN-2098, a new histamine H2-receptor antagonist, on gastric secretion and gastric and duodenal lesions induced in rats. Comparison with roxatidine. Nihon Yakurigaku Zasshi. 1992 Mar;99(3):167-80.