Details of the Drug

General Information of Drug (ID: DMVB0C3)

Drug Name

Ro-25-4094

Synonyms

Ro-25-4094; CHEMBL86900; 2-[(5-Carboxypentyl)oxy]-6-[6-[(3,4-dihydro-4-oxo-8-propyl-2H-1-benzopyran-7-yl)oxy]hexyl]benzenepropanoic Acid; 2-[(5-Carboxypentyl)oxy]-6-[6-[[3,4-dihydro-4-oxo-8-propyl-2H-1-benzopyran-7-yl)oxy]hexyl]benzenepropanoic Acid; SCHEMBL9121929; KLENIMLYAFNVOB-UHFFFAOYSA-N; BDBM50052025; Ro-0254094; L011960; 6-{2-(2-Carboxy-ethyl)-3-[6-(4-oxo-8-propyl-chroman-7-yloxy)-hexyl]-phenoxy}-hexanoic acid

Indication

Disease Entry	ICD 11	Status	REF
Inflammation	1A00-CA43.1	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

568.7

Logarithm of the Partition Coefficient (xlogp)

6.7

Rotatable Bond Count (rotbonds)

20

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C33H44O8
IUPAC Name: 6-[2-(2-carboxyethyl)-3-[6-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]hexyl]phenoxy]hexanoic acid
Canonical SMILES: CCCC1=C(C=CC2=C1OCCC2=O)OCCCCCCC3=C(C(=CC=C3)OCCCCCC(=O)O)CCC(=O)O
InChI: InChI=1S/C33H44O8/c1-2-11-27-30(18-16-26-28(34)20-23-41-33(26)27)40-21-8-4-3-6-12-24-13-10-14-29(25(24)17-19-32(37)38)39-22-9-5-7-15-31(35)36/h10,13-14,16,18H,2-9,11-12,15,17,19-23H2,1H3,(H,35,36)(H,37,38)
InChIKey: KLENIMLYAFNVOB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9850974
TTD ID: D0Z1TF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Leukotriene B4 receptor 1 (LTB4R)	TTN53ZF	LT4R1_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Inflammation

ICD Disease Classification

1A00-CA43.1

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Leukotriene B4 receptor 1 (LTB4R)	DTT	LTB4R	3.40E-01	0.21	0.53

Molecular Expression Atlas (MEA)

MEA Detail

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 800005401)
2	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800005401)