Details of the Drug

General Information of Drug (ID: DMJNW9P)

• Drug Name: Cypate-[(RGD)2-NH2]2

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1923.1
  Logarithm of the Partition Coefficient (xlogp); -4.1
  Rotatable Bond Count (rotbonds); 61
  Hydrogen Bond Donor Count (hbonddonor); 30
  Hydrogen Bond Acceptor Count (hbondacc); 27
• Chemical Identifiers:
  Formula: C88H121N28O22+
  IUPAC Name: (3R)-4-amino-3-[[2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[3-[(2E)-2-[(2E,4E,6E)-7-[3-[2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-[[2-[[(2R)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoylamino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]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=C/C=C/C=C/C=C/4\\C(C5=C(N4CCC(=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=CC6=CC=CC=C65)(C)C)C
  InChI: InChI=1S/C88H120N28O22/c1-87(2)61(115(59-30-28-47-18-10-12-20-49(47)73(59)87)37-32-63(117)107-51(22-14-33-99-83(91)92)77(133)103-44-66(120)111-57(40-71(127)128)81(137)113-53(24-16-35-101-85(95)96)79(135)105-42-64(118)109-55(75(89)131)38-69(123)124)26-8-6-5-7-9-27-62-88(3,4)74-50-21-13-11-19-48(50)29-31-60(74)116(62)46-68(122)108-52(23-15-34-100-84(93)94)78(134)104-45-67(121)112-58(41-72(129)130)82(138)114-54(25-17-36-102-86(97)98)80(136)106-43-65(119)110-56(76(90)132)39-70(125)126/h5-13,18-21,26-31,51-58H,14-17,22-25,32-46H2,1-4H3,(H35-,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138)/p+1/t51-,52-,53-,54-,55+,56+,57+,58+/m0/s1
  InChIKey: UFEFOGNPPROIQU-SESQYOPQSA-O
• Cross-matching ID:
  PubChem CID: 91936295
  TTD ID: D04MCL

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.