Details of the Drug

General Information of Drug (ID: DMT97KV)

Drug Name

NS-1643

Synonyms

HERG potassium channel openers (arrhythmia); NS-3623; NS-373; HERG potassium channel openers (arrhythmia), NeuroSearch; I(Kr) agonists (arrhythmia), NeuroSearch; Rapid delayed-rectifier current activators (acquired long QT syndrome), NeruoSearch

Indication

Disease Entry	ICD 11	Status	REF
Heart arrhythmia	BC65	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

380.24

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C15H10F6N2O3
IUPAC Name: 1,3-bis[2-hydroxy-5-(trifluoromethyl)phenyl]urea
Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)NC(=O)NC2=C(C=CC(=C2)C(F)(F)F)O)O
InChI: InChI=1S/C15H10F6N2O3/c16-14(17,18)7-1-3-11(24)9(5-7)22-13(26)23-10-6-8(15(19,20)21)2-4-12(10)25/h1-6,24-25H,(H2,22,23,26)
InChIKey: NJFVQMRYJZHGME-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10177784
CAS Number: 448895-37-2
TTD ID: D0JY2K

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated potassium channel Kv11.1 (KCNH2)	TTQ6VDM	KCNH2_HUMAN	Opener	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7660).
2	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 572).