Details of the Drug

General Information of Drug (ID: DMA21GM)

Drug Name

4-{2-[Ethyl-(4-phenyl-butyl)-amino]-ethyl}-phenol

Synonyms

CHEMBL327075; 4-{2-[Ethyl-(4-phenyl-butyl)-amino]-ethyl}-phenol; SCHEMBL7374092; BDBM50066540; ZINC13781001

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)

297.4

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C20H27NO
IUPAC Name: 4-[2-[ethyl(4-phenylbutyl)amino]ethyl]phenol
Canonical SMILES: CCN(CCCCC1=CC=CC=C1)CCC2=CC=C(C=C2)O
InChI: InChI=1S/C20H27NO/c1-2-21(17-15-19-11-13-20(22)14-12-19)16-7-6-10-18-8-4-3-5-9-18/h3-5,8-9,11-14,22H,2,6-7,10,15-17H2,1H3
InChIKey: CJODMSRSFMFSCO-UHFFFAOYSA-N

Cross-matching ID

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 2B (NMDAR2B)	TTN9D8E	NMDE2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Structure-activity relationships for a series of bis(phenylalkyl)amines: potent subtype-selective inhibitors of N-methyl-D-aspartate receptors. J Med Chem. 1998 Aug 27;41(18):3499-506.