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]
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Structure

3D MOL

2D MOL

#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
CAS Number: 918407-35-9
DrugBank ID: DB12120
TTD ID: D0V4HO

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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)