Details of the Drug

General Information of Drug (ID: DMHT84I)

• Drug Name: A-216546
• Synonyms: ABT-546; (2S,3R,4S)-1-[2-(Dibutylamino)-2-oxoethyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)tetrahydro-1H-pyrrole-3-carboxylic acid

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Discontinued in Phase 1	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight; 569.2
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 15
  Hydrogen Bond Donor Count; 2
  Hydrogen Bond Acceptor Count; 7
• Chemical Identifiers:
  Formula: C30H49ClN2O6
  IUPAC Name: (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid;hydrochloride
  Canonical SMILES: CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(C)(C)CCC)C(=O)O)C2=CC3=C(C(=C2)OC)OCO3.Cl
  InChI: InChI=1S/C30H48N2O6.ClH/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3;/h15-16,22-23,27H,7-14,17-20H2,1-6H3,(H,34,35);1H/t22-,23+,27-;/m1./s1
  InChIKey: KMKKFZCVBRAWNX-KQQHTNMISA-N
• Cross-matching ID:
  PubChem CID: 71587660
  CAS Number: 223756-43-2
  TTD ID: D02QQB

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	Antagonist	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Solid tumour/cancer
• ICD Disease Classification: 2A00-2F9Z

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] Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800010699)
• [2] Pharmacology of A-216546: a highly selective antagonist for endothelin ET(A) receptor. Eur J Pharmacol. 1999 Feb 5;366(2-3):189-201.