Details of the Drug

General Information of Drug (ID: DM2104G)

Drug Name

(S)-2-amino-2-phenylpropanoic acid

Synonyms

13398-26-0; (S)-2-amino-2-phenylpropanoic acid; (2S)-2-amino-2-phenylpropanoic acid; (S)-2-AMINO-2-PHENYL-PROPIONIC ACID; Benzeneacetic acid, a-amino-a-methyl-, (aS)-; (S)-ALPHA-METHYL-PHENYLGLYCINE; 2-phenyl-d-alanine; 2-(s)-phenylalanine; AC1LGXHO; (+)-2-Phenyl-D-alanine; SCHEMBL222049; CHEMBL3085306; CTK4B8907; (S)-2-Methyl-2-phenyl glycine; HTCSFFGLRQDZDE-VIFPVBQESA-N; MolPort-021-795-057; ZINC8461952; KS-00001G1D; AKOS006287023; AB33354; SC-84682; AJ-57568; KB-04049; (+)-(2S)-2-amino-2-phenylpropionic acid; FT-0695117

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)

165.19

Logarithm of the Partition Coefficient (xlogp)

-1.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C9H11NO2
IUPAC Name: (2S)-2-amino-2-phenylpropanoic acid
Canonical SMILES: C[C@](C1=CC=CC=C1)(C(=O)O)N
InChI: InChI=1S/C9H11NO2/c1-9(10,8(11)12)7-5-3-2-4-6-7/h2-6H,10H2,1H3,(H,11,12)/t9-/m0/s1
InChIKey: HTCSFFGLRQDZDE-VIFPVBQESA-N

Cross-matching ID

PubChem CID: 853461
TTD ID: D0Z0VF

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.