Details of the Drug

General Information of Drug (ID: DMWVBTQ)

• Drug Name: PD-145065
• Synonyms: N-Acetyl-2-D-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)glycyl-L-leucyl-L-aspartyl-L-isoleucyl-L-isoleucyl-L-tryptophan

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	Phase 2	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 950.1
  Logarithm of the Partition Coefficient (xlogp); 6.4
  Rotatable Bond Count (rotbonds); 23
  Hydrogen Bond Donor Count (hbonddonor); 9
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C52H67N7O10
  IUPAC Name: (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
  Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C3C4=CC=CC=C4CCC5=CC=CC=C35)NC(=O)C
  InChI: InChI=1S/C52H67N7O10/c1-8-29(5)44(49(65)57-41(52(68)69)25-34-27-53-38-21-15-14-18-35(34)38)59-50(66)45(30(6)9-2)58-48(64)40(26-42(61)62)55-47(63)39(24-28(3)4)56-51(67)46(54-31(7)60)43-36-19-12-10-16-32(36)22-23-33-17-11-13-20-37(33)43/h10-21,27-30,39-41,43-46,53H,8-9,22-26H2,1-7H3,(H,54,60)(H,55,63)(H,56,67)(H,57,65)(H,58,64)(H,59,66)(H,61,62)(H,68,69)/t29-,30-,39-,40-,41-,44-,45-,46+/m0/s1
  InChIKey: HRAQSWKGRRUBDJ-OMUAVVNCSA-N
• Cross-matching ID:
  PubChem CID: 123959
  CAS Number: 153049-49-1
  TTD ID: D0OW4A

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	Modulator	[1]
Endothelin B receptor (EDNRB)	TT3ZTGU	EDNRB_HUMAN	Modulator	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Hypertension
• ICD Disease Classification: BA00-BA04

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] Reversal of established responses to endothelin-1 in vivo and in vitro by the endothelin receptor antagonists, BQ-123 and PD 145065. Br J Pharmacol. 1994 May;112(1):207-13.