Details of the Drug

General Information of Drug (ID: DM1SAIX)

Drug Name

Cypate-[(RGD)3-NH2]2

Indication

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

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

2579.7

Logarithm of the Partition Coefficient (xlogp)

-10.5

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C112H161N40O32+
IUPAC Name: (2R)-4-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-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-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-(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](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)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(=O)O)C=CC6=CC=CC=C65)(C)C)C
InChI: InChI=1S/C112H160N40O32/c1-111(2)75(151(73-34-32-57-20-10-12-22-59(57)91(73)111)43-36-79(155)139-61(24-14-37-127-105(115)116)93(171)133-50-80(156)141-67(46-87(163)164)99(177)147-63(26-16-39-129-107(119)120)95(173)135-52-82(158)143-69(48-89(167)168)101(179)149-65(28-18-41-131-109(123)124)97(175)137-54-84(160)145-71(103(181)182)44-77(113)153)30-8-6-5-7-9-31-76-112(3,4)92-60-23-13-11-21-58(60)33-35-74(92)152(76)56-86(162)140-62(25-15-38-128-106(117)118)94(172)134-51-81(157)142-68(47-88(165)166)100(178)148-64(27-17-40-130-108(121)122)96(174)136-53-83(159)144-70(49-90(169)170)102(180)150-66(29-19-42-132-110(125)126)98(176)138-55-85(161)146-72(104(183)184)45-78(114)154/h5-13,20-23,30-35,61-72H,14-19,24-29,36-56H2,1-4H3,(H51-,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184)/p+1/t61-,62-,63-,64-,65-,66-,67+,68+,69+,70+,71+,72+/m0/s1
InChIKey: RXCTZKKSKSPTFA-PRPZEPFNSA-O

Cross-matching ID

PubChem CID: 91936296
TTD ID: D0UO0Y

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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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.