Details of the Drug

General Information of Drug (ID: DM3GLMP)

• Drug Name: Cypate-[(RGD)4-NH2]1

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1924.1
  Logarithm of the Partition Coefficient (xlogp); -3.6
  Rotatable Bond Count (rotbonds); 61
  Hydrogen Bond Donor Count (hbonddonor); 30
  Hydrogen Bond Acceptor Count (hbondacc); 28
• Chemical Identifiers:
  Formula: C88H120N27O23+
  IUPAC Name: (2R)-4-[[(2S)-1-[[2-[[(2R)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[2-[[(2S)-5-carbamimidamido-2-[3-[2-[(1E,3E,5E,7E)-7-[3-(carboxymethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoylamino]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)CCC(=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@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N)C(=O)O)/C=C/C=C/C=C/C=C/4\\C(C5=C(N4CC(=O)O)C=CC6=CC=CC=C65)(C)C)C
  InChI: InChI=1S/C88H119N27O23/c1-87(2)61(26-8-6-5-7-9-27-62-88(3,4)74-50-21-13-11-19-48(50)29-31-60(74)115(62)46-72(128)129)114(59-30-28-47-18-10-12-20-49(47)73(59)87)37-32-63(116)106-51(22-14-33-98-83(90)91)76(131)103-43-66(119)109-56(40-70(124)125)80(135)112-53(24-16-35-100-85(94)95)78(133)104-44-67(120)110-57(41-71(126)127)81(136)113-54(25-17-36-101-86(96)97)79(134)105-45-68(121)111-58(82(137)138)38-64(117)107-52(23-15-34-99-84(92)93)77(132)102-42-65(118)108-55(75(89)130)39-69(122)123/h5-13,18-21,26-31,51-58H,14-17,22-25,32-46H2,1-4H3,(H34-,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138)/p+1/t51-,52-,53-,54-,55+,56+,57+,58+/m0/s1
  InChIKey: GOWQHAYGNUHKIR-SESQYOPQSA-O
• Cross-matching ID:
  PubChem CID: 91936299
  TTD ID: D0Y8UD

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.