Details of the Drug

General Information of Drug (ID: DMCDZ8A)

Drug Name

(S)-2-amino-2-p-tolylacetic acid

Synonyms

119615-71-3; CHEMBL378582; (S)-2-Amino-2-(p-tolyl)acetic acid; (2S)-2-amino-2-(4-methylphenyl)acetic acid; (S)-2-amino-2-p-tolylacetic acid; AC1ODTRS; 4-Methyl-L-phenylglycine; (S)-Amino-p-tolyl-acetic acid; SCHEMBL11728987; DTXSID20427275; ZINC2567159; BENZENEACETIC ACID, ALPHA-AMINO-4-METHYL-, (ALPHAS)- (9CI); BDBM50179719; AKOS006275863; (2S)-Amino(4-methylphenyl)acetic acid; AJ-41354; KB-276738; AB1006787; Benzeneacetic acid, a-amino-4-methyl-, (aS)-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

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)

-1.3

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-(4-methylphenyl)acetic acid
Canonical SMILES: CC1=CC=C(C=C1)[C@@H](C(=O)O)N
InChI: InChI=1S/C9H11NO2/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)/t8-/m0/s1
InChIKey: RZRRCPHBUKHOEY-QMMMGPOBSA-N

Cross-matching ID

PubChem CID: 7020729
CAS Number: 119615-71-3
TTD ID: D0RC5X

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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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

Jump to Detail Molecular Expression Atlas of This Drug

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.