Details of the Drug

General Information of Drug (ID: DMKFX2G)

• Drug Name: PMID25435285-Compound-16
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 459.3
  Logarithm of the Partition Coefficient (xlogp); -0.6
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C17H16Cl2N4O5S
  IUPAC Name: (1R,2R,3S,4S,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methoxy]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[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)SC4=NC=NN4)Cl)Cl
  InChI: InChI=1S/C17H16Cl2N4O5S/c18-7-2-1-6(3-8(7)19)4-28-13-12(29-16-21-5-22-23-16)9-10(14(24)25)11(9)17(13,20)15(26)27/h1-3,5,9-13H,4,20H2,(H,24,25)(H,26,27)(H,21,22,23)/t9-,10-,11-,12-,13+,17+/m0/s1
  InChIKey: QHBLXVIRCXAIGL-WNAOHANSSA-N
• Cross-matching ID:
  PubChem CID: 67705089
  TTD ID: D01VZE

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.