Details of the Drug

General Information of Drug (ID: DM8RKT1)

• Drug Name: Cyclo(-D-Tyr-D-Ala-L-Arg-L-Nal-Gly-)
• Synonyms: CHEMBL384429; cyclo(-D-Tyr-D-Ala-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): 2:
  Molecular Weight (mw); 644.7
  Logarithm of the Partition Coefficient (xlogp); 1.2
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 8
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C33H40N8O6
  IUPAC Name: 2-[3-[(2S,5R,8R,14S)-8-[(4-hydroxyphenyl)methyl]-5-methyl-14-(naphthalen-2-ylmethyl)-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)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CC2=CC3=CC=CC=C3C=C2)CC4=CC=C(C=C4)O
  InChI: InChI=1S/C33H40N8O6/c1-19-29(44)41-26(16-20-9-12-24(42)13-10-20)30(45)37-18-28(43)39-27(17-21-8-11-22-5-2-3-6-23(22)15-21)32(47)40-25(31(46)38-19)7-4-14-36-33(34)35/h2-3,5-6,8-13,15,19,25-27,42H,4,7,14,16-18H2,1H3,(H,37,45)(H,38,46)(H,39,43)(H,40,47)(H,41,44)(H4,34,35,36)/t19-,25+,26-,27+/m1/s1
  InChIKey: KSQLRHSLMODJAS-ABXDHCHGSA-N
• Cross-matching ID:
  PubChem CID: 44418869
  TTD ID: D0FQ3G

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.