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

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.