Details of the Drug

General Information of Drug (ID: DMAD1S5)

Drug Name
UK-74505
Synonyms
rac-Modipafant; UK-74505; Modipafant racemate; 122956-68-7; UK 74505; 3-Pyridinecarboxylic acid, 4-(2-chlorophenyl)-1,4-dihydro-6-methyl-2-(4-(2-methyl-1H-imidazo(4,5-c)pyridin-1-yl)phenyl)-5-((2-pyridinylamino)carbonyl)-, ethyl ester; UK 80067; Modipafant (racemate); AC1L2W8B; C34H29ClN6O3; SCHEMBL6995473; AN-3660; LS-172547; KB-276046; FT-0672447; ethyl 4-(2-chlorophenyl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(2-pyridylcarbamoyl)-1,4-dihydropyridine-3-carboxylate; ethyl 4-(2-chlorophenyl)-6-methyl-2
Indication
Disease Entry ICD 11 Status REF
Sepsis 1G40-1G41 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 605.1
Logarithm of the Partition Coefficient (xlogp) 5.6
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C34H29ClN6O3
IUPAC Name
ethyl 4-(2-chlorophenyl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
Canonical SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)NC3=CC=CC=N3)C)C4=CC=C(C=C4)N5C(=NC6=C5C=CN=C6)C
InChI
InChI=1S/C34H29ClN6O3/c1-4-44-34(43)31-30(24-9-5-6-10-25(24)35)29(33(42)40-28-11-7-8-17-37-28)20(2)38-32(31)22-12-14-23(15-13-22)41-21(3)39-26-19-36-18-16-27(26)41/h5-19,30,38H,4H2,1-3H3,(H,37,40,42)
InChIKey
ODRYSCQFUGFOSU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
129796
ChEBI ID
CHEMBL29067
CAS Number
122956-68-7
TTD ID
D0I6UU
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Platelet-activating factor receptor (PTAFR) TTQL5VC PTAFR_HUMAN Antagonist [2]
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Molecular Expression Atlas of This Drug

The Studied Disease Sepsis
ICD Disease Classification 1G40-1G41
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Platelet-activating factor receptor (PTAFR) DTT PTAFR 3.53E-02 0.33 2.12
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 800001719)
2 Differential effects of the PAF receptor antagonist UK-74,505 on neutrophil and eosinophil accumulation in guinea-pig skin. Br J Pharmacol. 1994 Oct;113(2):513-21.