Details of the Drug

General Information of Drug (ID: DMOQE91)

• Drug Name: RU78191
• Synonyms: Phenylmalonic acid; 2613-89-0; 2-Phenylmalonic acid; 2-phenylpropanedioic acid; Propanedioic acid, phenyl-; Phenylmalonicacid; Phenylpropanedioc acid; Malonic acid, phenyl-; RU78191; Propanedioic acid, 2-phenyl-; phenylpropanedioic acid; CHEMBL78794; .alpha.-Carboxyphenylacetic acid; WWYDYZMNFQIYPT-UHFFFAOYSA-N; Toluene-.alpha.,.alpha.-dicarboxylic acid; phenylmalonate; alpha-Carboxyphenylacetic acid; EINECS 220-044-6; Toluene-alpha,alpha-dicarboxylic acid; NSC 41697; NSC 27164; 2-Phenyl-malonic acid; 1o4p; AC1L2PIV

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); 180.16
  Logarithm of the Partition Coefficient (xlogp); 1.2
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C9H8O4
  IUPAC Name: 2-phenylpropanedioic acid
  Canonical SMILES: C1=CC=C(C=C1)C(C(=O)O)C(=O)O
  InChI: InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)
  InChIKey: WWYDYZMNFQIYPT-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 75791
  CAS Number: 2613-89-0
  UNII: 92EX195E1G
  DrugBank ID: DB04080
  TTD ID: D0R7BX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Proto-oncogene c-Src (SRC)	TT6PKBN	SRC_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
Proto-oncogene c-Src (SRC)	DTT	SRC	6.45E-01	-0.08	-0.58
Proto-oncogene c-Src (SRC)	DTT	SRC	2.08E-03	-0.52	-1.62

References

• [1] The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.