Details of the Drug

General Information of Drug (ID: DMJQA0D)

Drug Name
Ro-24-0238
Synonyms
Ro-24-0238; UNII-7G3UI0W9Y5; CHEMBL277245; 7G3UI0W9Y5; 120555-31-9; Ro 24-0238; AC1O5QW5; SCHEMBL9120960; SCHEMBL9120974; 5-(4-Methoxy-phenyl)-deca-2,4-dienoic acid (1-methyl-4-pyridin-3-yl-butyl)-amide; BDBM50011671; 5-(4-Methoxyphenyl)-N-(1-methyl-4-(3-pyridinyl)butyl)-2,4-decadienamide; CS-6684; (R-(E,E))-5-(4-Methoxyphenyl)-N-(1-methyl-4-(3-pyridinyl)butyl)-2,4-decadienamide; HY-19084; 2,4-Decadienamide, 5-(4-methoxyphenyl)-N-(1-methyl-4-(3-pyridinyl)butyl)-, (R-(E,E))-
Indication
Disease Entry ICD 11 Status REF
Sepsis 1G40-1G41 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 420.6
Logarithm of the Partition Coefficient (xlogp) 7
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C27H36N2O2
IUPAC Name
(2E,4E)-5-(4-methoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]deca-2,4-dienamide
Canonical SMILES
CCCCC/C(=C\\C=C\\C(=O)N[C@H](C)CCCC1=CN=CC=C1)/C2=CC=C(C=C2)OC
InChI
InChI=1S/C27H36N2O2/c1-4-5-6-13-24(25-16-18-26(31-3)19-17-25)14-8-15-27(30)29-22(2)10-7-11-23-12-9-20-28-21-23/h8-9,12,14-22H,4-7,10-11,13H2,1-3H3,(H,29,30)/b15-8+,24-14+/t22-/m1/s1
InChIKey
HLCHRSFXEXAMLU-YDQNRGGDSA-N
Cross-matching ID
PubChem CID
6439060
ChEBI ID
CHEMBL277245
CAS Number
120555-31-9
TTD ID
D01RFI
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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 Inhibitor [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 800003729)
2 Pentadienyl carboxamide derivatives as antagonists of platelet-activating factor. J Med Chem. 1989 Aug;32(8):1820-35.