Details of the Drug

General Information of Drug (ID: DMY6QOR)

Drug Name

KC-12291

Synonyms

KC-12291; CHEMBL452043; SCHEMBL6577701; kc12291; ZINC1545352; NCGC00370808-01

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

413.5

Logarithm of the Partition Coefficient (xlogp)

5

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C22H27N3O3S
IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine
Canonical SMILES: CN(CCCOC1=NSC(=N1)C2=CC=CC=C2)CCC3=CC(=C(C=C3)OC)OC
InChI: InChI=1S/C22H27N3O3S/c1-25(14-12-17-10-11-19(26-2)20(16-17)27-3)13-7-15-28-22-23-21(29-24-22)18-8-5-4-6-9-18/h4-6,8-11,16H,7,12-15H2,1-3H3
InChIKey: RHJGWXNLFGHPHA-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated sodium channel alpha Nav1.5 (SCN5A)	TTZOVE0	SCN5A_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Sodium late current blockers in ischemia reperfusion: is the bullet magic J Med Chem. 2008 Jul 10;51(13):3856-66.