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]
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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
CAS Number: 122956-68-7
TTD ID: D0I6UU

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 Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.