Details of the Drug

General Information of Drug (ID: DM6DV90)

Drug Name
C[-Arg-Gly-Asp-Acpca22-]
Synonyms CHEMBL539850
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 471.5
Logarithm of the Partition Coefficient (xlogp) -5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 9
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C18H29N7O8
IUPAC Name
2-[(1S,4S,10S,13R,14S,15R)-10-[3-(diaminomethylideneamino)propyl]-14,15-dihydroxy-3,6,9,12-tetraoxo-2,5,8,11-tetrazabicyclo[11.2.1]hexadecan-4-yl]acetic acid
Canonical SMILES
C1[C@@H]2[C@@H]([C@@H]([C@H]1NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC2=O)CCCN=C(N)N)CC(=O)O)O)O
InChI
InChI=1S/C18H29N7O8/c19-18(20)21-3-1-2-8-16(32)22-6-11(26)23-10(5-12(27)28)17(33)25-9-4-7(15(31)24-8)13(29)14(9)30/h7-10,13-14,29-30H,1-6H2,(H,22,32)(H,23,26)(H,24,31)(H,25,33)(H,27,28)(H4,19,20,21)/t7-,8+,9+,10+,13+,14-/m1/s1
InChIKey
VNLGSUKLIVHSOW-BDDFMHDSSA-N
Cross-matching ID
PubChem CID
11540715
TTD ID
D0R9GW

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) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Grafting aminocyclopentane carboxylic acids onto the RGD tripeptide sequence generates low nanomolar alphaVbeta3/alphaVbeta5 integrin dual binders. J Med Chem. 2005 Dec 1;48(24):7675-87.