Details of the Drug

General Information of Drug (ID: DMWFITM)

• Drug Name: Cyclo(-D-Tyr-D-Arg-L-Arg-L-Nal-beta-Ala-)
• Synonyms: CHEMBL219135; cyclo(-D-Tyr-D-Arg-L-Arg-L-Nal-beta-Ala-)

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); -0.1
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 10
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C37H49N11O6
  IUPAC Name: 2-[3-[(2S,5S,8R,11R)-8-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-2-(naphthalen-2-ylmethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadec-5-yl]propyl]guanidine
  Canonical SMILES: C1CNC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2=CC3=CC=CC=C3C=C2)CCCN=C(N)N)CCCN=C(N)N)CC4=CC=C(C=C4)O
  InChI: InChI=1S/C37H49N11O6/c38-36(39)43-16-3-7-27-33(52)46-28(8-4-17-44-37(40)41)34(53)48-29(20-22-10-13-26(49)14-11-22)32(51)42-18-15-31(50)45-30(35(54)47-27)21-23-9-12-24-5-1-2-6-25(24)19-23/h1-2,5-6,9-14,19,27-30,49H,3-4,7-8,15-18,20-21H2,(H,42,51)(H,45,50)(H,46,52)(H,47,54)(H,48,53)(H4,38,39,43)(H4,40,41,44)/t27-,28+,29+,30-/m0/s1
  InChIKey: LMVXXKJNXQKPHR-KJHMZRPRSA-N
• Cross-matching ID:
  PubChem CID: 44418885
  TTD ID: D04XHX

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.