Details of the Drug

General Information of Drug (ID: DMX1KDM)

Drug Name

ABI-H0731

Synonyms

Vebicorvir; UNII-16F6055SMG; 16F6055SMG; 11-Oxo-N-((2-(trifluoromethyl)thiazol-5-yl)methyl)-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5,5-dioxide; 2090064-66-5; Vebicorvir [INN]; Vebicorvir [USAN]; SCHEMBL21250344; WHO 11201; Dibenzo(b,F)(1,4)thiazepine-8-carboxamide, 10,11-dihydro-11-oxo-N-((2-(trifluoromethyl)-5-thiazolyl)methyl)-, 5,5-dioxide

Indication

Disease Entry	ICD 11	Status	REF
Hepatitis B	1E51	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

467.4

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C19H12F3N3O4S2
IUPAC Name: 6,11,11-trioxo-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
Canonical SMILES: C1=CC=C2C(=C1)C(=O)NC3=C(S2(=O)=O)C=CC(=C3)C(=O)NCC4=CN=C(S4)C(F)(F)F
InChI: InChI=1S/C19H12F3N3O4S2/c20-19(21,22)18-24-9-11(30-18)8-23-16(26)10-5-6-15-13(7-10)25-17(27)12-3-1-2-4-14(12)31(15,28)29/h1-7,9H,8H2,(H,23,26)(H,25,27)
InChIKey: LBJVBJYMZKEREY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 139394142
CAS Number: 2090064-66-5
TTD ID: DHY3Q9

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Hepatitis B virus Capsid protein (HBV C)	TTM42UJ	CAPSD_HBVD3	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT03576066) A Study Evaluating ABI-H0731 as Adjunctive Therapy in Participants With Chronic Hepatitis B Infection. U.S. National Institutes of Health.
2	Safety, pharmacokinetics, and antiviral effects of ABI-H0731, a hepatitis B virus core inhibitor: a randomised, placebo-controlled phase 1 trial. Lancet Gastroenterol Hepatol. 2020 Feb;5(2):152-166.