Details of the Drug

General Information of Drug (ID: DMW87OE)

Drug Name

(R)-5-Amino-3-(4-chloro-phenyl)-pentanoic acid

Synonyms

CHEMBL62361; (R)-Homobaclofen; (R)-5-Amino-3-(4-chloro-phenyl)-pentanoic acid

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)

227.69

Logarithm of the Partition Coefficient (xlogp)

-0.8

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C11H14ClNO2
IUPAC Name: (3R)-5-amino-3-(4-chlorophenyl)pentanoic acid
Canonical SMILES: C1=CC(=CC=C1[C@H](CCN)CC(=O)O)Cl
InChI: InChI=1S/C11H14ClNO2/c12-10-3-1-8(2-4-10)9(5-6-13)7-11(14)15/h1-4,9H,5-7,13H2,(H,14,15)/t9-/m1/s1
InChIKey: QXAGSDSDBMVSQR-SECBINFHSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gamma-aminobutyric acid B receptor (GABBR)	TTDCVZW	GABR1_HUMAN ; GABR2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Synthesis and pharmacology of the baclofen homologues 5-amino-4-(4-chlorophenyl)pentanoic acid and the R- and S-enantiomers of 5-amino-3-(4-chlorop... J Med Chem. 1999 Jun 3;42(11):2053-9.