Details of the Drug

General Information of Drug (ID: DMKENFU)

Drug Name
C-[-Arg-Gly-Asp-Acpca31-]
Synonyms CHEMBL534934
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) 439.5
Logarithm of the Partition Coefficient (xlogp) -3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C18H29N7O6
IUPAC Name
2-[(1R,4S,10S,13S)-10-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-2,5,8,11-tetrazabicyclo[11.2.1]hexadecan-4-yl]acetic acid
Canonical SMILES
C1C[C@@H]2C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2)CC(=O)O)CCCN=C(N)N
InChI
InChI=1S/C18H29N7O6/c19-18(20)21-5-1-2-11-16(30)22-8-13(26)24-12(7-14(27)28)17(31)23-10-4-3-9(6-10)15(29)25-11/h9-12H,1-8H2,(H,22,30)(H,23,31)(H,24,26)(H,25,29)(H,27,28)(H4,19,20,21)/t9-,10+,11-,12-/m0/s1
InChIKey
SLTMEZLQPRTTBL-USZNOCQGSA-N
Cross-matching ID
PubChem CID
11533023
TTD ID
D09PLA
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.