Details of the Drug

General Information of Drug (ID: DM04KS1)

Drug Name
1,3-ditolylguanidine
Synonyms
1,3-Di-o-tolylguanidine; 97-39-2; Di-o-tolylguanidine; DOTG; Vulkacite DOTG; 1,3-Ditolylguanidine; Vulkacit DOTG; Eveite DOTG; ditolylguanidine; Vulkacit dotg/C; Nocceler DT; Sanceler DT; DOTG accelerator; Soxinol DT; Akrochem DOTG; Vulcafor DOTG; 1,3-Bis(o-tolyl)guanidine; Guanidine, N,N'-bis(2-methylphenyl)-; Diorthotolylguanidine; 1,3-Di-o-tolyguanidine; N,N'-Di-o-tolylguanidine; Guanidine, 1,3-di-o-tolyl-; USAF A-6598; NSC 473; CNS 1001; N,N'-Di-o-tolueylguanidine; UNII-LL2P01I17O; 1,3-di-(2-tolyl)guanidine; NSC 132023; [3H]-di-o-tolylguanidine; DITOLYLGUANIDINE
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1], [2], [3]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 239.32
Topological Polar Surface Area (xlogp) 3.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C15H17N3
IUPAC Name
1,2-bis(2-methylphenyl)guanidine
Canonical SMILES
CC1=CC=CC=C1NC(=NC2=CC=CC=C2C)N
InChI
InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)
InChIKey
OPNUROKCUBTKLF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
7333
ChEBI ID
CHEBI:92585
CAS Number
97-39-2
TTD ID
D02WJT

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 [3]
Glutamate receptor ionotropic NMDA 2A (NMDAR2A) TTKJEMQ NMDE1_HUMAN Inhibitor [3]
Glutamate receptor ionotropic NMDA 2B (NMDAR2B) TTN9D8E NMDE2_HUMAN Inhibitor [3]
Opioid receptor sigma 1 (OPRS1) TT5TPI6 SGMR1_HUMAN Agonist [4], [5]
Sigma intracellular receptor 2 (TMEM97) TT9NXW4 SGMR2_HUMAN Agonist [6], [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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