Details of the Drug

General Information of Drug (ID: DMR74OM)

• Drug Name: Cypate-[(RGD)4-NH2]2

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 3236.4
  Logarithm of the Partition Coefficient (xlogp); -17.4
  Rotatable Bond Count (rotbonds); 108
  Hydrogen Bond Donor Count (hbonddonor); 53
  Hydrogen Bond Acceptor Count (hbondacc); 51
• Chemical Identifiers:
  Formula: C136H201N52O42+
  IUPAC Name: (2R)-4-[[(2S)-1-[[2-[[(2R)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-[[2-[[(2S)-2-[[(2R)-2-[[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-[[(2S)-1-[[2-[[(1R)-3-[[(2S)-1-[[2-[[(2R)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-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-(diaminomethylideneamino)pentanoyl]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](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)N[C@@H](CCCN=C(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(N4CCC(=O)N[C@@H](CCCNC(=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@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N)C(=O)O)C=CC6=CC=CC=C65)(C)C)C
  InChI: InChI=1S/C136H200N52O42/c1-135(2)89(187(87-38-36-67-22-10-12-24-69(67)109(87)135)49-40-91(189)171-71(26-14-41-155-127(139)140)113(215)165-60-96(194)177-81(54-105(205)206)121(223)183-75(30-18-45-159-131(147)148)117(219)167-62-98(196)179-83(56-107(209)210)123(225)185-77(32-20-47-161-133(151)152)119(221)169-64-100(198)181-85(125(227)228)50-92(190)172-72(27-15-42-156-128(141)142)114(216)163-58-94(192)175-79(111(137)213)52-103(201)202)34-8-6-5-7-9-35-90-136(3,4)110-70-25-13-11-23-68(70)37-39-88(110)188(90)66-102(200)174-74(29-17-44-158-130(145)146)116(218)166-61-97(195)178-82(55-106(207)208)122(224)184-76(31-19-46-160-132(149)150)118(220)168-63-99(197)180-84(57-108(211)212)124(226)186-78(33-21-48-162-134(153)154)120(222)170-65-101(199)182-86(126(229)230)51-93(191)173-73(28-16-43-157-129(143)144)115(217)164-59-95(193)176-80(112(138)214)53-104(203)204/h5-13,22-25,34-39,71-86H,14-21,26-33,40-66H2,1-4H3,(H67-,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230)/p+1/t71-,72-,73-,74-,75-,76-,77-,78-,79+,80+,81+,82+,83+,84+,85+,86+/m0/s1
  InChIKey: ZQQKMIYGRGPTIR-LKERAZDISA-O
• Cross-matching ID:
  PubChem CID: 91936297
  TTD ID: D0N9NA

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.