Details of the Drug

General Information of Drug (ID: DMWYFLD)

Drug Name

Cyclo[RGDfK(cypate)]

Synonyms

CHEMBL407126; cyclo[RGDfK(cypate)]

Indication

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

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

1181.4

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

9

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C67H78N11O9+
IUPAC Name: 2-[(1E,3E,5E,7E,25S,31R,34S,37R)-37-(4-aminobutyl)-34-benzyl-25-[3-(diaminomethylideneamino)propyl]-10,10,53,53-tetramethyl-23,26,29,32,35,38,39-heptaoxo-24,27,30,33,36,42-hexaza-21-azoniaheptacyclo[40.11.0.09,21.011,20.012,17.043,52.046,51]tripentaconta-1,3,5,7,9(21),11(20),12,14,16,18,43(52),44,46,48,50-pentadecaen-31-yl]acetic acid
Canonical SMILES: CC1(C/2=[N+](CC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)C(=O)CCN\\3C4=C(C5=CC=CC=C5C=C4)C(/C3=C\\C=C\\C=C\\C=C2)(C)C)CCCCN)CC6=CC=CC=C6)CC(=O)O)CCCN=C(N)N)C7=C1C8=CC=CC=C8C=C7)C
InChI: InChI=1S/C67H77N11O9/c1-66(2)54-28-11-6-5-7-12-29-55-67(3,4)60-46-25-16-14-23-44(46)31-33-52(60)78(55)41-57(81)73-48(27-19-36-71-65(69)70)62(85)72-40-56(80)74-50(39-58(82)83)64(87)76-49(38-42-20-9-8-10-21-42)63(86)75-47(26-17-18-35-68)61(84)53(79)34-37-77(54)51-32-30-43-22-13-15-24-45(43)59(51)66/h5-16,20-25,28-33,47-50H,17-19,26-27,34-41,68H2,1-4H3,(H9-,69,70,71,72,73,74,75,76,80,81,82,83,85,86,87)/p+1/t47-,48+,49+,50-/m1/s1
InChIKey: GCUFPHJXORLRLN-CZFAESEUSA-O

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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.