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]

• Drug Type: Small molecular drug
• #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
  ChEBI ID: CHEMBL86900
  TTD ID: D0Z1TF
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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]

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

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)