Details of the Drug

General Information of Drug (ID: DMKHSAV)

Drug Name
C[-Arg-Gly-Asp-Acpca34-]
Synonyms CHEMBL534933
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) 455.5
Logarithm of the Partition Coefficient (xlogp) -4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C18H29N7O7
IUPAC Name
2-[(1S,4S,10S,13S,15S)-10-[3-(diaminomethylideneamino)propyl]-15-hydroxy-3,6,9,12-tetraoxo-2,5,8,11-tetrazabicyclo[11.2.1]hexadecan-4-yl]acetic acid
Canonical SMILES
C1[C@H]2C[C@@H]([C@H]1NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC2=O)CCCN=C(N)N)CC(=O)O)O
InChI
InChI=1S/C18H29N7O7/c19-18(20)21-3-1-2-9-16(31)22-7-13(27)23-11(6-14(28)29)17(32)25-10-4-8(5-12(10)26)15(30)24-9/h8-12,26H,1-7H2,(H,22,31)(H,23,27)(H,24,30)(H,25,32)(H,28,29)(H4,19,20,21)/t8-,9-,10-,11-,12-/m0/s1
InChIKey
CFCPTSHVAOVLJR-HTFCKZLJSA-N
Cross-matching ID
PubChem CID
11584047
TTD ID
D0O6DN

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.