Details of the Drug

General Information of Drug (ID: DMMD5W3)

Drug Name

KB-R7943

Synonyms

182004-65-5; KB-R7943 mesylate; KB-R7943; 2-[2-[4-(4-NITROBENZYLOXY)PHENYL]ETHYL]ISOTHIOUREA MESYLATE; KB-R7943 (mesylate); 4-((4-Nitrobenzyl)oxy)phenethyl carbamimidothioate methanesulfonate; 4-((4-Nitrobenzyl)oxy)phenethyl carbamimidothioatemethanesulfonate; 2-(2-(4-(4-Nitrobenzyloxy)phenyl)ethyl)isothiourea, methane sulfonate; 4-[(4-Nitrobenzyl)oxy]phenethyl Carbamimidothioate Methanesulfonate; KB-R7943 mesylate; SCHEMBL742683; GTPL4232; CTK0H1228; DTXSID50431360; MolPort-003-983-603; C16H17N3O3S.CH4O3S; HMS3267H09

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

427.5

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

7

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

8

Chemical Identifiers

Formula: C17H21N3O6S2
IUPAC Name: methanesulfonic acid;2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl carbamimidothioate
Canonical SMILES: CS(=O)(=O)O.C1=CC(=CC=C1CCSC(=N)N)OCC2=CC=C(C=C2)[N+](=O)[O-]
InChI: InChI=1S/C16H17N3O3S.CH4O3S/c17-16(18)23-10-9-12-3-7-15(8-4-12)22-11-13-1-5-14(6-2-13)19(20)21;1-5(2,3)4/h1-8H,9-11H2,(H3,17,18);1H3,(H,2,3,4)
InChIKey: WGIKEBHIKKWJLG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9823846
CAS Number: 182004-65-5
TTD ID: D0F4FK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Short transient receptor potential channel 3 (TRPC3)	TTNVC34	TRPC3_HUMAN	Blocker (channel blocker)	[2]
Short transient receptor potential channel 5 (TRPC5)	TT32NQ1	TRPC5_HUMAN	Blocker (channel blocker)	[3]
Short transient receptor potential channel 6 (TRPC6)	TTRBT3W	TRPC6_HUMAN	Blocker (channel blocker)	[4]

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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: 4232).
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: 488).
3	The Na+/Ca2+ exchange inhibitor KB-R7943 potently blocks TRPC channels. Biochem Biophys Res Commun. 2007 Sep 14;361(1):230-6.
4	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: 491).