Details of the Drug

General Information of Drug (ID: DM76UJY)

Drug Name

E[c(RGDyK)]2

Synonyms

E[c(RGDyK)]2; CHEMBL414385

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): 5

Molecular Weight (mw)

1422.5

Logarithm of the Partition Coefficient (xlogp)

-6.3

Rotatable Bond Count (rotbonds)

33

Hydrogen Bond Donor Count (hbonddonor)

22

Hydrogen Bond Acceptor Count (hbondacc)

22

Chemical Identifiers

Formula: C62H91N19O20
IUPAC Name: 2-[(2R,5S,8R,11R)-8-[4-[[5-[4-[(5R,11R,14S)-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-(3-hydroxypropanoylamino)-5-oxopentanoyl]amino]butyl]-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
Canonical SMILES: C1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1)CCCN=C(N)N)CCCCNC(=O)CCC(C(=O)NCCCCC2C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N2)CC3=CC=C(C=C3)O)CC(=O)O)CCCN=C(N)N)NC(=O)CCO)CC4=CC=C(C=C4)O)CC(=O)O
InChI: InChI=1S/C62H91N19O20/c63-61(64)69-24-5-9-37-53(94)71-31-48(87)74-44(29-50(89)90)59(100)80-42(27-33-11-15-35(83)16-12-33)57(98)78-39(55(96)76-37)7-1-3-22-67-46(85)20-19-41(73-47(86)21-26-82)52(93)68-23-4-2-8-40-56(97)77-38(10-6-25-70-62(65)66)54(95)72-32-49(88)75-45(30-51(91)92)60(101)81-43(58(99)79-40)28-34-13-17-36(84)18-14-34/h11-18,37-45,82-84H,1-10,19-32H2,(H,67,85)(H,68,93)(H,71,94)(H,72,95)(H,73,86)(H,74,87)(H,75,88)(H,76,96)(H,77,97)(H,78,98)(H,79,99)(H,80,100)(H,81,101)(H,89,90)(H,91,92)(H4,63,64,69)(H4,65,66,70)/t37-,38-,39-,40?,41?,42+,43+,44-,45-/m1/s1
InChIKey: ACEBGKIPKRNNIW-JMIOTQLUSA-N

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	Synthesis and biological evaluation of dimeric RGD peptide-paclitaxel conjugate as a model for integrin-targeted drug delivery. J Med Chem. 2005 Feb 24;48(4):1098-106.