Details of the Drug

General Information of Drug (ID: DMOWT4H)

• Drug Name: Cyclo(-D-Tyr-L-Arg-L-Arg-L-Ala-Sar-)
• Synonyms: CHEMBL219075; cyclo(-D-Tyr-L-Arg-L-Arg-L-Ala-Sar-)

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 617.7
  Logarithm of the Partition Coefficient (xlogp); -2.6
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 9
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C27H43N11O6
  IUPAC Name: 2-[3-[(2S,5S,8R,14S)-5-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-10,14-dimethyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
  Canonical SMILES: C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N(CC(=O)N1)C)CC2=CC=C(C=C2)O)CCCN=C(N)N)CCCN=C(N)N
  InChI: InChI=1S/C27H43N11O6/c1-15-22(41)35-18(5-3-11-32-26(28)29)23(42)36-19(6-4-12-33-27(30)31)24(43)37-20(13-16-7-9-17(39)10-8-16)25(44)38(2)14-21(40)34-15/h7-10,15,18-20,39H,3-6,11-14H2,1-2H3,(H,34,40)(H,35,41)(H,36,42)(H,37,43)(H4,28,29,32)(H4,30,31,33)/t15-,18-,19-,20+/m0/s1
  InChIKey: DUPFTLXKUNVZDO-MVJPYGJCSA-N
• Cross-matching ID:
  PubChem CID: 44418890
  TTD ID: D08XRM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
C-X-C chemokine receptor type 4 (CXCR4)	TTBID49	CXCR4_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
C-X-C chemokine receptor type 4 (CXCR4)	DTT	CXCR4	7.10E-15	-0.4	-0.69

References

• [1] Structure-activity relationships of cyclic peptide-based chemokine receptor CXCR4 antagonists: disclosing the importance of side-chain and backbone... J Med Chem. 2007 Jan 25;50(2):192-8.