Details of the Drug

General Information of Drug (ID: DMBZ09U)

• Drug Name: PD-163140
• Synonyms: PD-163140; CHEMBL319452; SCHEMBL8183353; BDBM50290981; L015175; [4-Benzo[1,3]dioxol-5-yl-2-(4-methoxy-phenyl)-5-oxo-3-(3,4,5-trimethoxy-benzyl)-2,5-dihydro-furan-2-yloxycarbonylamino]-acetic acid ethyl ester

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 635.6
  Logarithm of the Partition Coefficient (xlogp); 4.6
  Rotatable Bond Count (rotbonds); 14
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 12
• Chemical Identifiers:
  Formula: C33H33NO12
  IUPAC Name: ethyl 2-[[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-5-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]furan-2-yl]oxycarbonylamino]acetate
  Canonical SMILES: CCOC(=O)CNC(=O)OC1(C(=C(C(=O)O1)C2=CC3=C(C=C2)OCO3)CC4=CC(=C(C(=C4)OC)OC)OC)C5=CC=C(C=C5)OC
  InChI: InChI=1S/C33H33NO12/c1-6-42-28(35)17-34-32(37)46-33(21-8-10-22(38-2)11-9-21)23(13-19-14-26(39-3)30(41-5)27(15-19)40-4)29(31(36)45-33)20-7-12-24-25(16-20)44-18-43-24/h7-12,14-16H,6,13,17-18H2,1-5H3,(H,34,37)
  InChIKey: CJWHCEUECPKIGE-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9960931
  TTD ID: D07OMS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Endothelin A receptor (EDNRA)	TTKRD0G	EDNRA_HUMAN	Inhibitor	[1]
Endothelin B receptor (EDNRB)	TT3ZTGU	EDNRB_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Endothelin A receptor (EDNRA)	DTT	EDNRA	3.19E-05	-2.69	-1.71

References

• [1] gamma-Carbamate butenolide analogues as potent ETA selective endothelin receptor antagonists and prodrugs, Bioorg. Med. Chem. Lett. 7(3):297-302 (1997).