Details of the Drug

General Information of Drug (ID: DMXLVJW)

Drug Name

4-[2-(4-Phenyl-butylamino)-ethyl]-phenol

Synonyms

CHEMBL118969; 4-[2-(4-Phenyl-butylamino)-ethyl]-phenol; SCHEMBL7379499; ZINC13781000; BDBM50066539

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)

269.4

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C18H23NO
IUPAC Name: 4-[2-(4-phenylbutylamino)ethyl]phenol
Canonical SMILES: C1=CC=C(C=C1)CCCCNCCC2=CC=C(C=C2)O
InChI: InChI=1S/C18H23NO/c20-18-11-9-17(10-12-18)13-15-19-14-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-12,19-20H,4-5,8,13-15H2
InChIKey: FNRAWMBUHCSCSX-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 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)

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.