Details of the Drug

General Information of Drug (ID: DMUM2KA)

Drug Name

BN82451

Synonyms

UNII-531B661QBY; 335242-75-6; BN-82451; 531B661QBY; 4-(2-(Aminomethyl)-1,3-thiazol-4-yl)-2,6-di(tert-butyl)phenol; Phenol,4-2-(aminomethyl)-4-thiazolyl-2,6-bis(1,1-dimethyl ethyl)-; 4-[2-(aminomethyl)-1,3-thiazol-4-yl]-2,6-di(tert-butyl)phenol; SCHEMBL197161; HAQOEWGSBVQDHB-UHFFFAOYSA-N; Phenol, 4-(2-(aminomethyl)-4-thiazolyl)-2,6-bis(1,1-dimethylethyl)-; SB17395; KB-59536

Indication

Disease Entry	ICD 11	Status	REF
Parkinson disease	8A00.0	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

354.9

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

4

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

4

Chemical Identifiers

Formula: C18H27ClN2OS
IUPAC Name: 4-[2-(aminomethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol;hydrochloride
Canonical SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C2=CSC(=N2)CN.Cl
InChI: InChI=1S/C18H26N2OS.ClH/c1-17(2,3)12-7-11(14-10-22-15(9-19)20-14)8-13(16(12)21)18(4,5)6;/h7-8,10,21H,9,19H2,1-6H3;1H
InChIKey: WPWBWGUPSJCKKF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 72941952
CAS Number: 918656-59-4
TTD ID: D0I8QS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin G/H synthase (COX)	TTK0943	PGH1_HUMAN ; PGH2_HUMAN	Inhibitor	[2]
Sodium channel unspecific (NaC)	TTRK8B9	NOUNIPROTAC	Blocker	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT02231580) Study Exploring Safety, Pharmacokinetic and Pharmacodynamic of BN82451 in Male Huntington's Disease Patients. U.S. National Institutes of Health.
2	Emerging drug therapies in Huntington's disease. Expert Opin Emerg Drugs. 2009 Jun;14(2):273-97.