Details of the Drug

General Information of Drug (ID: DMQ9KZW)

• Drug Name: Biomed 101
• Synonyms: BioMed 101; SC-41930; SC 41930; 120072-59-5; CHEMBL14823; CGS 24115; 7-(3-(4-Acetyl-3-methoxy-2-propylphenoxy)propoxy)-3,4-dihydro-8-propyl-2H-1-benzopyran-2-carboxylic acid; 2H-1-Benzopyran-2-carboxylic acid, 7-(3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy)-3,4-dihydro-8-propyl-; 2H-1-Benzopyran-2-carboxylicacid, 7-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-3,4-dihydro-8-propyl-; 7-(3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy)-8-propylchroman-2-carboxylic acid; SC-41390

Indication

Disease Entry	ICD 11	Status	REF
Kidney cancer	2C90.0	Phase 1	[1]
Inflammatory bowel disease	DD72	Discontinued in Phase 2	[2]
Renal cell carcinoma	2C90	Discontinued in Phase 1	[3]

• Therapeutic Class: Anticancer Agents
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 484.6
  Logarithm of the Partition Coefficient (xlogp); 6.2
  Rotatable Bond Count (rotbonds); 13
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C28H36O7
  IUPAC Name: 7-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid
  Canonical SMILES: CCCC1=C(C=CC2=C1OC(CC2)C(=O)O)OCCCOC3=C(C(=C(C=C3)C(=O)C)OC)CCC
  InChI: InChI=1S/C28H36O7/c1-5-8-21-23(13-10-19-11-14-25(28(30)31)35-26(19)21)33-16-7-17-34-24-15-12-20(18(3)29)27(32-4)22(24)9-6-2/h10,12-13,15,25H,5-9,11,14,16-17H2,1-4H3,(H,30,31)
  InChIKey: ZVVCSBSDFGYRCB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 114999
  CAS Number: 120072-59-5
  DrugBank ID: DB05851
  TTD ID: D0S0WN
• Repurposed Drugs (RPD): Click to Jump to the Detailed RPD 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	Binder	[4]
Leukotriene B4 receptor 2 (LTB4R2)	TTVJX54	LT4R2_HUMAN	Inhibitor	[5]

Molecular Expression Atlas of This Drug

• The Studied Disease: Kidney cancer
• ICD Disease Classification: 2C90.0

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] ClinicalTrials.gov (NCT00004890)Biomed 101 and Interleukin-2 in Treating Patients With Kidney Cancer in National Cancer Institute (NCI).
• [2] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6156).
• [3] ClinicalTrials.gov (NCT00004890) Biomed 101 and Interleukin-2 in Treating Patients With Kidney Cancer. U.S. National Institutes of Health.
• [4] Biomed 101, a leukotriene B4 inhibitor, may decrease IL-2 toxicity. 2003 ASCO Annual Meeting. 2003.
• [5] Diaryl ether/carboxylic acid derivatives of LY255283: Receptor antagonists of leukotriene B4, Bioorg. Med. Chem. Lett. 3(10):1985-1990 (1993).