Details of the Drug

General Information of Drug (ID: DMYTI3J)

Drug Name

R-56865

Synonyms

R-56865; UNII-8MUQ2U7UV6; 104606-13-5; R 56865; BRN 6616961; 8MUQ2U7UV6; CHEMBL137009; R56865; N-(1-(4-(4-Fluorophenoxy)butyl)-4-piperidinyl)-N-methyl-2-benzothiazolamine; 2-Benzothiazolamine, N-(1-(4-(4-fluorophenoxy)butyl)-4-piperidinyl)-N-methyl-; 2-Benzothiazolamine,N-[1-[4-(4-fluorophenoxy)butyl]-4-piperidinyl]-N-methyl-; ACMC-20m7dr; SCHEMBL933977; CTK4A3161; DTXSID40146613; AC1L3388; BDBM50067625; LS-40628; Benzothiazol-2-yl-{1-[4-(4-fluoro-phenoxy)-butyl]-piperidin-4-yl}-methyl-amine

Indication

Disease Entry	ICD 11	Status	REF
Angina pectoris	BA40	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

413.6

Logarithm of the Partition Coefficient (xlogp)

5.9

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C23H28FN3OS
IUPAC Name: N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine
Canonical SMILES: CN(C1CCN(CC1)CCCCOC2=CC=C(C=C2)F)C3=NC4=CC=CC=C4S3
InChI: InChI=1S/C23H28FN3OS/c1-26(23-25-21-6-2-3-7-22(21)29-23)19-12-15-27(16-13-19)14-4-5-17-28-20-10-8-18(24)9-11-20/h2-3,6-11,19H,4-5,12-17H2,1H3
InChIKey: PZPXREFPAFDHNG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 108043
CAS Number: 104606-13-5
TTD ID: D08MJX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated calcium channel alpha Cav1.2 (CACNA1C)	TTZIFHC	CAC1C_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 800000253)
2	Novel calcium antagonists with both calcium overload inhibition and antioxidant activity. 1. 2-(3, 5-di-tert-butyl-4-hydroxyphenyl)-3-(aminopropyl)... J Med Chem. 1998 Oct 22;41(22):4309-16.