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]
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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
CAS Number: 120555-31-9
TTD ID: D01RFI

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 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 800003729)
2	Pentadienyl carboxamide derivatives as antagonists of platelet-activating factor. J Med Chem. 1989 Aug;32(8):1820-35.