Details of the Drug

General Information of Drug (ID: DMBTU7G)

• Drug Name: Cypate-[(RGD)2-NH2]1
• Synonyms: CHEMBL438186; cypate-[(RGD)2-NH2]1

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1267.4
  Logarithm of the Partition Coefficient (xlogp); 1.5
  Rotatable Bond Count (rotbonds); 33
  Hydrogen Bond Donor Count (hbonddonor); 14
  Hydrogen Bond Acceptor Count (hbondacc); 16
• Chemical Identifiers:
  Formula: C64H80N15O13+
  IUPAC Name: (3R)-4-amino-3-[[2-[[(2S)-2-[[(2R)-3-carboxy-2-[[2-[[(2S)-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]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
  Canonical SMILES: CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N)/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/C64H79N15O13/c1-63(2)47(78(31-28-52(83)84)45-26-24-37-16-10-12-18-39(37)55(45)63)22-8-6-5-7-9-23-48-64(3,4)56-40-19-13-11-17-38(40)25-27-46(56)79(48)36-51(82)74-41(20-14-29-70-61(66)67)58(90)72-35-50(81)76-44(33-54(87)88)60(92)77-42(21-15-30-71-62(68)69)59(91)73-34-49(80)75-43(57(65)89)32-53(85)86/h5-13,16-19,22-27,41-44H,14-15,20-21,28-36H2,1-4H3,(H18-,65,66,67,68,69,70,71,72,73,74,75,76,77,80,81,82,83,84,85,86,87,88,89,90,91,92)/p+1/t41-,42-,43+,44+/m0/s1
  InChIKey: LXIIZUXXHZFFKQ-IYTFMMMVSA-O
• Cross-matching ID:
  PubChem CID: 44409497
  TTD ID: D0P4RB

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.