Details of the Drug

General Information of Drug (ID: DMUOFAC)

• Drug Name: Balixafortide
• Synonyms: 1051366-32-5; Balixafortide [INN]; UNII-PRC974M49B; PRC974M49B; Ala-cys-ser-ala-pro-arg-tyr-cys-tyr-gln-lys-pro-pro-tyr-his cyclic (2->9)-disulfide; Cyclo(L-alanyl-L-cysteinyl-L-seryl-L-alanyl-D-prolyl-(2S)-2,4-diaminobutanoyl-L-arginyl-L-tyrosyl-L-cysteinyl-L-tyrosyl-L-glutaminyl-L-lysyl-D-prolyl-L-prolyl-L-tyrosyl-L-histidyl), cyclic (2->9)-disulfide

Indication

Disease Entry	ICD 11	Status	REF
Metastatic breast cancer	2C6Y	Phase 3	[1]

• Drug Type: Peptide
• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1782
  Logarithm of the Partition Coefficient (xlogp); -5.2
  Rotatable Bond Count (rotbonds); 36
  Hydrogen Bond Donor Count (hbonddonor); 23
  Hydrogen Bond Acceptor Count (hbondacc); 27
• Chemical Identifiers:
  Formula: C80H112N22O21S2
  IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S)-9-[[(2S)-2-aminopropanoyl]amino]-20-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,8,16,19,22-hexaoxo-11,12-dithia-1,4,7,15,18,21-hexazabicyclo[21.3.0]hexacosane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoic acid
  Canonical SMILES: C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CO)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)N[C@@H](CC7=CNC=N7)C(=O)O)CC8=CC=C(C=C8)O)CCCNC(=N)N
  InChI: InChI=1S/C80H112N22O21S2/c1-42(82)65(108)98-59-39-124-125-40-60(99-70(113)55(34-45-16-22-49(105)23-17-45)93-66(109)51(10-5-29-87-80(84)85)91-74(117)61-11-6-30-100(61)76(119)43(2)89-71(114)58(38-103)97-73(59)116)72(115)94-54(33-44-14-20-48(104)21-15-44)68(111)90-52(26-27-64(83)107)67(110)92-53(9-3-4-28-81)77(120)102-32-8-13-63(102)78(121)101-31-7-12-62(101)75(118)95-56(35-46-18-24-50(106)25-19-46)69(112)96-57(79(122)123)36-47-37-86-41-88-47/h14-25,37,41-43,51-63,103-106H,3-13,26-36,38-40,81-82H2,1-2H3,(H2,83,107)(H,86,88)(H,89,114)(H,90,111)(H,91,117)(H,92,110)(H,93,109)(H,94,115)(H,95,118)(H,96,112)(H,97,116)(H,98,108)(H,99,113)(H,122,123)(H4,84,85,87)/t42-,43-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
  InChIKey: UUTLJGUXRVWOSI-YYXAXUJHSA-N
• Cross-matching ID:
  PubChem CID: 91864511
  DrugBank ID: DB15370
  TTD ID: D0GG9P

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	Antagonist	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Metastatic breast cancer
• ICD Disease Classification: 2C6Y

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] ClinicalTrials.gov (NCT03786094) Pivotal Study in HER2 Negative, Locally Recurrent or Metastatic Breast Cancer (FORTRESS). U.S. National Institutes of Health.
• [2] Anti-ageing pipeline starts to mature.Nat Rev Drug Discov. 2018 Sep;17(9):609-612.