Details of the Drug

General Information of Drug (ID: DMEIR7F)

Drug Name
UP-116-77
Synonyms Mipitroban
Indication
Disease Entry ICD 11 Status REF
Thrombosis DB61-GB90 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 392.3
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H19Cl2N3O2
IUPAC Name
4-[6-chloro-3-[(4-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanoic acid
Canonical SMILES
CC(C)(CC1=NC2=C(N1CC3=CC=C(C=C3)Cl)N=CC(=C2)Cl)CC(=O)O
InChI
InChI=1S/C19H19Cl2N3O2/c1-19(2,9-17(25)26)8-16-23-15-7-14(21)10-22-18(15)24(16)11-12-3-5-13(20)6-4-12/h3-7,10H,8-9,11H2,1-2H3,(H,25,26)
InChIKey
NJDYXRUUHUXUDU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3086644
CAS Number
136122-46-8
TTD ID
D0X8QI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Thromboxane A2 receptor (TBXA2R) TT2O84V TA2R_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Thrombosis
ICD Disease Classification DB61-GB90
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Thromboxane A2 receptor (TBXA2R) DTT TBXA2R 2.78E-04 -0.11 -0.31
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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 800005083)
2 Synthesis and structure-activity relationships of novel benzimidazole and imidazo[4,5-b]pyridine acid derivatives as thromboxane A2 receptor antagonists. J Med Chem. 1993 Apr 30;36(9):1175-87.