Details of the Drug

General Information of Drug (ID: DMFDXLB)

Drug Name

N,N'-Bis-(4-sec-butyl-phenyl)-guanidine

Synonyms

CHEMBL110909; CHEMBL320199; SCHEMBL4979578; BDBM50066057; 1,3-Bis(4-sec-butylphenyl)guanidine; AKOS030602595; N,N''-Bis-(4-sec-butyl-phenyl)-guanidine

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): 1

Molecular Weight (mw)

323.5

Logarithm of the Partition Coefficient (xlogp)

5.7

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C21H29N3
IUPAC Name: 1,2-bis(4-butan-2-ylphenyl)guanidine
Canonical SMILES: CCC(C)C1=CC=C(C=C1)NC(=NC2=CC=C(C=C2)C(C)CC)N
InChI: InChI=1S/C21H29N3/c1-5-15(3)17-7-11-19(12-8-17)23-21(22)24-20-13-9-18(10-14-20)16(4)6-2/h7-16H,5-6H2,1-4H3,(H3,22,23,24)
InChIKey: CSOJBDHYOONOPF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10526122
TTD ID: D0U8BM

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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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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.