Details of the Drug

General Information of Drug (ID: DM16KJ3)

Drug Name

CNS-5161

Synonyms

CNS5161; 2-(2-chloro-5-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine; 2-[2-chloro-5-(methylsulfanyl)phenyl]-1-methyl-1-[3-(methylsulfanyl)phenyl]guanidine

Indication

Disease Entry	ICD 11	Status	REF
Neuropathic pain	8E43.0	Phase 2	[1]
------------------------------------------------------------------------------------

Therapeutic Class

Analgesics

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

351.9

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H18ClN3S2
IUPAC Name: 2-(2-chloro-5-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine
Canonical SMILES: CN(C1=CC(=CC=C1)SC)C(=NC2=C(C=CC(=C2)SC)Cl)N
InChI: InChI=1S/C16H18ClN3S2/c1-20(11-5-4-6-12(9-11)21-2)16(18)19-15-10-13(22-3)7-8-14(15)17/h4-10H,1-3H3,(H2,18,19)
InChIKey: JHVHEDNLONERHY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 192711
CAS Number: 160754-76-7
DrugBank ID: DB05824
TTD ID: D09BEG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
N-methyl-D-aspartate receptor (NMDAR)	TT9IK2Z	NOUNIPROTAC	Antagonist	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Emerging drugs in neuropathic pain. Expert Opin Emerg Drugs. 2007 Mar;12(1):113-26.