Details of the Drug

General Information of Drug (ID: DM346KA)

• Drug Name: Sch-900875
• Synonyms: CXCR3 antagonists (inflammatory diseases), Schering-Plough/Ligand/Merck & Co

Indication

Disease Entry	ICD 11	Status	REF
Inflammation	1A00-CA43.1	Investigative	[1]

• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 553.1
  Logarithm of the Partition Coefficient (xlogp); 4.4
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C28H37ClN8O2
  IUPAC Name: (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone
  Canonical SMILES: CC[C@H]1CN([C@@H](CN1C2CCN(CC2)C(=O)C3=CC=C(C=C3)Cl)C)C4=NC=C(N=C4C)C5=NN=C(O5)NCC
  InChI: InChI=1S/C28H37ClN8O2/c1-5-22-17-36(25-19(4)32-24(15-31-25)26-33-34-28(39-26)30-6-2)18(3)16-37(22)23-11-13-35(14-12-23)27(38)20-7-9-21(29)10-8-20/h7-10,15,18,22-23H,5-6,11-14,16-17H2,1-4H3,(H,30,34)/t18-,22+/m1/s1
  InChIKey: MDHIGNOFHUSPMA-GCJKJVERSA-N
• Cross-matching ID:
  PubChem CID: 11997335
  CAS Number: 907206-98-8
  TTD ID: D0EK9K

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
C-X-C chemokine receptor type 3 (CXCR3)	TT1UCIJ	CXCR3_HUMAN	Antagonist	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Inflammation
• ICD Disease Classification: 1A00-CA43.1

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
C-X-C chemokine receptor type 3 (CXCR3)	DTT	CXCR3	1.68E-01	-0.24	-0.52

References

• [1] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 70).