Details of the Drug

General Information of Drug (ID: DM0CTG7)

Drug Name
N,N'-Bis-(4-ethyl-phenyl)-guanidine
Synonyms
CHEMBL78083; Guanidine, N,N'-bis(4-ethylphenyl)-; 128413-47-8; ACMC-20msu7; SCHEMBL6155127; SCHEMBL10825147; CTK0C1708; DTXSID70563854; 1,3-Bis(4-ethylphenyl)guanidine; N,N''-Bis(4-ethylphenyl)guanidine; BDBM50010736; ZINC13733770; AKOS030602502
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 267.37
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C17H21N3
IUPAC Name
1,2-bis(4-ethylphenyl)guanidine
Canonical SMILES
CCC1=CC=C(C=C1)NC(=NC2=CC=C(C=C2)CC)N
InChI
InChI=1S/C17H21N3/c1-3-13-5-9-15(10-6-13)19-17(18)20-16-11-7-14(4-2)8-12-16/h5-12H,3-4H2,1-2H3,(H3,18,19,20)
InChIKey
DXGARAMIKHFTJV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
14771671
ChEBI ID
CHEMBL78083
CAS Number
128413-47-8
TTD ID
D04JJL
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glutamate receptor ionotropic NMDA 1 (NMDAR1) TTLD29N NMDZ1_HUMAN Inhibitor [1]
Glutamate receptor ionotropic NMDA 2A (NMDAR2A) TTKJEMQ NMDE1_HUMAN Inhibitor [1]
Glutamate receptor ionotropic NMDA 2B (NMDAR2B) TTN9D8E NMDE2_HUMAN Inhibitor [1]
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References

1 Synthesis and pharmacological evaluation of N,N'-diarylguanidines as potent sodium channel blockers and anticonvulsant agents. J Med Chem. 1998 Aug 13;41(17):3298-302.