Details of the Drug

General Information of Drug (ID: DMLXOHE)

Drug Name

2-amino-2-(2-fluorophenyl)acetic acid

Synonyms

84145-28-8; Amino(2-fluorophenyl)acetic acid; Amino-(2-fluoro-phenyl)-acetic acid; 2-(2-FLUOROPHENYL)GLYCINE; CHEMBL383715; DL-2-FLUOROPHENYLGLYCINE; CGNMJIBUVDGMIY-UHFFFAOYSA-N; Bionet2_000821; dl-O-Fluorophenylglycine; AC1LBC1Z; 2-fluoro-dl-phenylglycine; 2-(o-fluorophenyl)glycine; AC1Q4O3E; dl-(2-Fluorophenyl)-glycine; 2-fluoro-dl-; SCHEMBL2628067; AC1Q505A; 2-Fluoro-dl-alpha-phenylglycine; CTK8D0864; MolPort-000-000-424; HMS1366F07; 2-Fluoro-dl-.alpha.-phenylglycine

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)

169.15

Logarithm of the Partition Coefficient (xlogp)

-1.6

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C8H8FNO2
IUPAC Name: 2-amino-2-(2-fluorophenyl)acetic acid
Canonical SMILES: C1=CC=C(C(=C1)C(C(=O)O)N)F
InChI: InChI=1S/C8H8FNO2/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)
InChIKey: CGNMJIBUVDGMIY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 580073
CAS Number: 84145-28-8
TTD ID: D0V6SS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated calcium channel alpha-2/delta-1 (CACNA2D1)	TTFK1JQ	CA2D1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Voltage-gated calcium channel alpha-2/delta-1 (CACNA2D1)	DTT	CACNA2D1	9.36E-01	-0.03	-0.13
Voltage-gated calcium channel alpha-2/delta-1 (CACNA2D1)	DTT	CACNA2D1	2.81E-05	-0.15	-0.68

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Structure-activity relationships of alpha-amino acid ligands for the alpha2delta subunit of voltage-gated calcium channels. Bioorg Med Chem Lett. 2006 Mar 1;16(5):1138-41.