Details of the Drug

General Information of Drug (ID: DMOF9YN)

Drug Name

4-[3-(4-Phenyl-butylamino)-propyl]-phenol

Synonyms

CHEMBL42414; 4-[3-(4-Phenyl-butylamino)-propyl]-phenol; BDBM50066538

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)

283.4

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C19H25NO
IUPAC Name: 4-[3-(4-phenylbutylamino)propyl]phenol
Canonical SMILES: C1=CC=C(C=C1)CCCCNCCCC2=CC=C(C=C2)O
InChI: InChI=1S/C19H25NO/c21-19-13-11-18(12-14-19)10-6-16-20-15-5-4-9-17-7-2-1-3-8-17/h1-3,7-8,11-14,20-21H,4-6,9-10,15-16H2
InChIKey: NXJFACHOHAZIMY-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	[2]
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 relationship for a series of 2-substituted 1,2,3,4-tetrahydro-9H-pyrido[3,4-b]indoles: potent subtype-selective inhibitors of N-... Bioorg Med Chem Lett. 1999 Jun 7;9(11):1619-24.
2	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.