Details of the Drug

General Information of Drug (ID: DM5YHU2)

• Drug Name: Avoralstat
• Synonyms: TUWMKPVJGGWGNL-UHFFFAOYSA-N; UNII-UX17773O15; UX17773O15; 918407-35-9; Avoralstat [INN]; 3-(2-((4-Carbamimidoylphenyl)carbamoyl)-4-ethenyl-5-methoxyphenyl)-6-((cyclopropylmethyl)carbamoyl)pyridine-2-carboxylic acid; 3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl}-6-[(cyclopropylmethyl)carbamoyl]pyridine-2-carboxylic acid; SCHEMBL17513082; AKOS030629101; DB12120; CS-7551; 2-Pyridinecarboxylic acid, 3-(2-(((4-(aminoiminomethyl)phenyl)amino)carbonyl)-4-ethenyl-5-met

Indication

Disease Entry	ICD 11	Status	REF
Hereditary angioedema	4A00.14	Phase 2/3	[1]

• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 513.5
  Logarithm of the Partition Coefficient (xlogp); 3.2
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C28H27N5O5
  IUPAC Name: 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid
  Canonical SMILES: COC1=CC(=C(C=C1C=C)C(=O)NC2=CC=C(C=C2)C(=N)N)C3=C(N=C(C=C3)C(=O)NCC4CC4)C(=O)O
  InChI: InChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37)
  InChIKey: TUWMKPVJGGWGNL-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 86566678
  ChEBI ID: CHEMBL4297502
  CAS Number: 918407-35-9
  UNII: UX17773O15
  DrugBank ID: DB12120
  TTD ID: D0V4HO
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Kininogen (KNG1)	TTDJ4MY	KNG1_HUMAN	Inhibitor	[2]
Tissue kallikrein (KLK2)	TTJLNAW	KLK2_HUMAN	Inhibitor	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Hereditary angioedema
• ICD Disease Classification: 4A00.14

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Tissue kallikrein (KLK2)	DTT	KLK2	2.30E-01	-0.02	-0.2

References

• [1] ClinicalTrials.gov (NCT02303626) 12-Week Safety and Efficacy Study of BCX4161 as an Oral Prophylaxis Against HAE Attacks. U.S. National Institutes of Health.
• [2] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)