Details of the Drug

General Information of Drug (ID: DMVX6H0)

• Drug Name: TRV027

Indication

Disease Entry	ICD 11	Status	REF
Heart failure	BD10-BD13	Phase 2	[1]

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 926.1
  Logarithm of the Partition Coefficient (xlogp); -2.3
  Rotatable Bond Count (rotbonds); 26
  Hydrogen Bond Donor Count (hbonddonor); 12
  Hydrogen Bond Acceptor Count (hbondacc); 13
• Chemical Identifiers:
  Formula: C43H67N13O10
  IUPAC Name: (2R)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
  Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC
  InChI: InChI=1S/C43H67N13O10/c1-7-24(4)35(40(63)53-31(19-27-20-47-22-49-27)41(64)56-17-9-11-32(56)38(61)50-25(5)42(65)66)55-37(60)30(18-26-12-14-28(57)15-13-26)52-39(62)34(23(2)3)54-36(59)29(51-33(58)21-46-6)10-8-16-48-43(44)45/h12-15,20,22-25,29-32,34-35,46,57H,7-11,16-19,21H2,1-6H3,(H,47,49)(H,50,61)(H,51,58)(H,52,62)(H,53,63)(H,54,59)(H,55,60)(H,65,66)(H4,44,45,48)/t24-,25+,29-,30-,31-,32-,34-,35-/m0/s1
  InChIKey: XIEWFECSPPTVQN-KMIMAYJXSA-N
• Cross-matching ID:
  PubChem CID: 3082475
  CAS Number: 1234510-46-3
  DrugBank ID: DB12199
  TTD ID: D06LRG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensin II receptor type-1 (AGTR1)	TT8DBY3	AGTR1_HUMAN	Antagonist	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Heart failure
• ICD Disease Classification: BD10-BD13

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Angiotensin II receptor type-1 (AGTR1)	DTT	AGTR1	8.95E-01	1.34E-02	0.07

References

• [1] ClinicalTrials.gov (NCT01966601) A Study to Explore the Efficacy of TRV027 in Patients Hospitalized for Acute Decompensated Heart Failure. U.S. National Institutes of Health.
• [2] First clinical experience with TRV027: pharmacokinetics and pharmacodynamics in healthy volunteers. J Clin Pharmacol. 2013 Sep;53(9):892-9.