Details of the Drug

General Information of Drug (ID: DMHNZGP)

Drug Name
C(Arg-Gly-Asp-D-Phe-Val)
Synonyms CHEMBL383412
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) 574.6
Logarithm of the Partition Coefficient (xlogp) -1.2
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C26H38N8O7
IUPAC Name
2-[(2S,5R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
Canonical SMILES
CC(C)C1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N
InChI
InChI=1S/C26H38N8O7/c1-14(2)21-25(41)32-16(9-6-10-29-26(27)28)22(38)30-13-19(35)31-18(12-20(36)37)23(39)33-17(24(40)34-21)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,41)(H,33,39)(H,34,40)(H,36,37)(H4,27,28,29)/t16-,17+,18-,21?/m0/s1
InChIKey
YYQUWEHEBOMRPH-YQMJFVBQSA-N
Cross-matching ID
PubChem CID
44411994
TTD ID
D08DSG

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 Novel and selective alpha(v)beta3 receptor peptide antagonist: design, synthesis, and biological behavior. J Med Chem. 2006 Jun 1;49(11):3416-20.