Details of the Drug

General Information of Drug (ID: DMG9KMN)

• Drug Name: (S)-2-amino-2-o-tolylacetic acid
• Synonyms: (S)-Amino-o-tolyl-acetic acid; 339274-33-8; CHEMBL204179; (S)-2-AMINO-2-(O-TOLYL)ACETIC ACID; (2S)-2-amino-2-(2-methylphenyl)acetic acid; (S)-2-amino-2-o-tolylacetic acid; 2-Methyl-L-phenylglycine; AC1LT3T3; SCHEMBL3611200; FLYIRERUSAMCDQ-QMMMGPOBSA-N; ZINC4202377; BDBM50179691; AKOS006284304; AB30505; SC-21704; AJ-48395; AB1006782

Indication

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

• Drug Type: Small molecular drug
• #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-(2-methylphenyl)acetic acid
  Canonical SMILES: CC1=CC=CC=C1[C@@H](C(=O)O)N
  InChI: InChI=1S/C9H11NO2/c1-6-4-2-3-5-7(6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)/t8-/m0/s1
  InChIKey: FLYIRERUSAMCDQ-QMMMGPOBSA-N
• Cross-matching ID:
  PubChem CID: 1501939
  TTD ID: D0CU9Y

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 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

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.