Details of the Drug

General Information of Drug (ID: DMTMJAI)

Drug Name
C(-GRGDfL-)
Synonyms CHEMBL235999
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) 645.7
Logarithm of the Partition Coefficient (xlogp) -1.5
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 9
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C29H43N9O8
IUPAC Name
2-[(2S,5R,8S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid
Canonical SMILES
CC(C)C[C@H]1C(=O)NCC(=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/C29H43N9O8/c1-16(2)11-19-26(44)34-14-22(39)35-18(9-6-10-32-29(30)31)25(43)33-15-23(40)36-21(13-24(41)42)28(46)38-20(27(45)37-19)12-17-7-4-3-5-8-17/h3-5,7-8,16,18-21H,6,9-15H2,1-2H3,(H,33,43)(H,34,44)(H,35,39)(H,36,40)(H,37,45)(H,38,46)(H,41,42)(H4,30,31,32)/t18-,19-,20+,21-/m0/s1
InChIKey
VRTNUMBPIBDYLD-BURNTYAHSA-N
Cross-matching ID
PubChem CID
15409414
ChEBI ID
CHEMBL235999
TTD ID
D0B4JU
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Integrin alpha-5 (ITGA5) TTHIZP9 ITA5_HUMAN Inhibitor [1]
Integrin alpha-V (ITGAV) TTT1R2L ITAV_HUMAN Inhibitor [1]
Integrin beta-1 (ITGB1) TTBVIQC ITB1_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 Multiple N-methylation by a designed approach enhances receptor selectivity. J Med Chem. 2007 Nov 29;50(24):5878-81.