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]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

239.32

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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	[2]
Glutamate receptor ionotropic NMDA 2A (NMDAR2A)	TTKJEMQ	NMDE1_HUMAN	Inhibitor	[2]
Glutamate receptor ionotropic NMDA 2B (NMDAR2B)	TTN9D8E	NMDE2_HUMAN	Inhibitor	[2]
Opioid receptor sigma 1 (OPRS1)	TT5TPI6	SGMR1_HUMAN	Agonist	[3]
Sigma intracellular receptor 2 (TMEM97)	TT9NXW4	SGMR2_HUMAN	Agonist	[4]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Potassium voltage-gated channel subfamily H member 2 (KCNH2)	OTZX881H	KCNH2_HUMAN	Gene/Protein Processing	[5]

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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: 6685).
2	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.
3	Sigma1 and sigma2 receptor binding affinity and selectivity of SA4503 and fluoroethyl SA4503. Synapse. 2006 May;59(6):350-8.
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: 2553).
5	sigma(2)-receptor ligand-mediated inhibition of inwardly rectifying K(+) channels in the heart. J Pharmacol Exp Ther. 2007 Jul;322(1):341-50. doi: 10.1124/jpet.107.122044. Epub 2007 Apr 25.