Details of the Drug

General Information of Drug (ID: DMBKRQ9)

• Drug Name: Cyclo(-D-MeTyr-D-Arg-L-Arg-L-Nal-Gly-)
• Synonyms: CHEMBL375993; cyclo(-D-MeTyr-D-Arg-L-Arg-L-Nal-Gly-)

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); 743.9
  Logarithm of the Partition Coefficient (xlogp); 0.2
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 9
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C37H49N11O6
  IUPAC Name: 2-[3-[(2S,5R,8R,14S)-5-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-7-methyl-14-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
  Canonical SMILES: CN1[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C1=O)CCCN=C(N)N)CCCN=C(N)N)CC2=CC3=CC=CC=C3C=C2)CC4=CC=C(C=C4)O
  InChI: InChI=1S/C37H49N11O6/c1-48-30(20-22-11-14-26(49)15-12-22)34(53)44-21-31(50)45-29(19-23-10-13-24-6-2-3-7-25(24)18-23)33(52)46-27(8-4-16-42-36(38)39)32(51)47-28(35(48)54)9-5-17-43-37(40)41/h2-3,6-7,10-15,18,27-30,49H,4-5,8-9,16-17,19-21H2,1H3,(H,44,53)(H,45,50)(H,46,52)(H,47,51)(H4,38,39,42)(H4,40,41,43)/t27-,28+,29-,30+/m0/s1
  InChIKey: KKHZUKILPGNUFR-RRGQHJHPSA-N
• Cross-matching ID:
  PubChem CID: 44418891
  TTD ID: D00XBM

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.