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
Structure
3D MOL 2D MOL
#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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.