Details of the Drug

General Information of Drug (ID: DM71BZV)

Drug Name

Etamicastat

Synonyms

BIA-5453; Dopamine beta hydroxylase inhibitors (cardiovascular diseases), BIAL; Dopamine beta hydroxylase inhibitors (cardiovascular diseases), Portela

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

311.35

Logarithm of the Partition Coefficient (xlogp)

1.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C14H15F2N3OS
IUPAC Name: 4-(2-aminoethyl)-3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione
Canonical SMILES: C1[C@H](COC2=C1C=C(C=C2F)F)N3C(=CNC3=S)CCN
InChI: InChI=1S/C14H15F2N3OS/c15-9-3-8-4-11(7-20-13(8)12(16)5-9)19-10(1-2-17)6-18-14(19)21/h3,5-6,11H,1-2,4,7,17H2,(H,18,21)/t11-/m1/s1
InChIKey: CWWWTTYMUOYSQA-LLVKDONJSA-N

Cross-matching ID

PubChem CID: 10450387
CAS Number: 760173-05-5
DrugBank ID: DB15288
TTD ID: D0H5HZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine beta hydroxylase (DBH)	TTYIP79	DOPO_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800034724)
2	Safety, tolerability, and pharmacokinetics of etamicastat, a novel dopamine-beta-hydroxylase inhibitor, in a rising multiple-dose study in young healthy subjects. Drugs R D. 2010;10(4):225-42.