Details of the Drug

General Information of Drug (ID: DMWINK5)

• Drug Name: Cypate-[(RGD)3-NH2]1

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1595.7
  Logarithm of the Partition Coefficient (xlogp); -0.6
  Rotatable Bond Count (rotbonds); 48
  Hydrogen Bond Donor Count (hbonddonor); 23
  Hydrogen Bond Acceptor Count (hbondacc); 22
• Chemical Identifiers:
  Formula: C76H100N21O18+
  IUPAC Name: (2R)-4-amino-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[2-[[(2S)-5-carbamimidamido-2-[[2-[2-[(1E,3E,5E,7E)-7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
  Canonical SMILES: CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](CC(=O)N)C(=O)O)/C=C/C=C/C=C/C=C/4\\C(C5=C(N4CCC(=O)O)C=CC6=CC=CC=C65)(C)C)C
  InChI: InChI=1S/C76H99N21O18/c1-75(2)54(96(34-30-61(103)104)52-28-26-42-17-10-12-19-44(42)64(52)75)24-8-6-5-7-9-25-55-76(3,4)65-45-20-13-11-18-43(45)27-29-53(65)97(55)41-60(102)90-46(21-14-31-84-72(78)79)66(109)87-38-57(99)91-49(36-62(105)106)69(112)94-47(22-15-32-85-73(80)81)67(110)88-39-58(100)92-50(37-63(107)108)70(113)95-48(23-16-33-86-74(82)83)68(111)89-40-59(101)93-51(71(114)115)35-56(77)98/h5-13,17-20,24-29,46-51H,14-16,21-23,30-41H2,1-4H3,(H26-,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115)/p+1/t46-,47-,48-,49+,50+,51+/m0/s1
  InChIKey: JDBLOSLZCJNMOD-QCWHUYCXSA-O
• Cross-matching ID:
  PubChem CID: 91936298
  ChEBI ID: CHEMBL412767
  TTD ID: D0L2PQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Integrin alpha-V (ITGAV)	TTT1R2L	ITAV_HUMAN	Inhibitor	[1]
ITGB3 messenger RNA (ITGB3 mRNA)	TTJA1ZO	ITB3_HUMAN	Inhibitor	[1]

References

• [1] Design, synthesis, and evaluation of near infrared fluorescent multimeric RGD peptides for targeting tumors. J Med Chem. 2006 Apr 6;49(7):2268-75.