Details of the Drug

General Information of Drug (ID: DMHBWNS)

• Drug Name: PMID25435285-Compound-15
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 376.2
  Logarithm of the Partition Coefficient (xlogp); -1.9
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C15H15Cl2NO6
  IUPAC Name: (1S,2R,3S,4S,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methoxy]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid
  Canonical SMILES: C1=CC(=C(C=C1CO[C@@H]2[C@H]([C@H]3[C@@H]([C@H]3[C@@]2(C(=O)O)N)C(=O)O)O)Cl)Cl
  InChI: InChI=1S/C15H15Cl2NO6/c16-6-2-1-5(3-7(6)17)4-24-12-11(19)8-9(13(20)21)10(8)15(12,18)14(22)23/h1-3,8-12,19H,4,18H2,(H,20,21)(H,22,23)/t8-,9-,10-,11-,12+,15+/m0/s1
  InChIKey: WNOZOUHFGZKGNT-ANYOLZDRSA-N
• Cross-matching ID:
  PubChem CID: 57338826
  TTD ID: D0D4OW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Metabotropic glutamate receptor 2 (mGluR2)	TTXJ47W	GRM2_HUMAN	Antagonist	[1]
Metabotropic glutamate receptor 3 (mGluR3)	TT8A9EF	GRM3_HUMAN	Antagonist	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Metabotropic glutamate receptor 2 (mGluR2)	DTT	GRM2	1.09E-01	-0.11	-0.2
Metabotropic glutamate receptor 2 (mGluR2)	DTT	GRM2	3.19E-01	-0.06	-0.34
Metabotropic glutamate receptor 3 (mGluR3)	DTT	GRM3	6.89E-02	-0.39	-0.17
Metabotropic glutamate receptor 3 (mGluR3)	DTT	GRM3	4.60E-02	-0.05	-0.15

References

• [1] Novel metabotropic glutamate receptor 2/3 antagonists and their therapeutic applications: a patent review (2005 - present).Expert Opin Ther Pat. 2015 Jan;25(1):69-90.