Details of the Drug

General Information of Drug (ID: DMR1G40)

Drug Name
ST-1646
Synonyms CHEMBL392303
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) 479.5
Logarithm of the Partition Coefficient (xlogp) -4.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C21H33N7O6
IUPAC Name
2-[(1S,3R,9S,11R,14S)-9-[3-(diaminomethylideneamino)propyl]-4,7,10,18-tetraoxo-2,5,8,19-tetrazatricyclo[9.6.2.014,19]nonadecan-3-yl]acetic acid
Canonical SMILES
C1C[C@H]2CC[C@H]3N2C(=O)[C@H](C1)N[C@@H](C(=O)NCC(=O)N[C@H](C3=O)CCCN=C(N)N)CC(=O)O
InChI
InChI=1S/C21H33N7O6/c22-21(23)24-8-2-5-12-18(32)15-7-6-11-3-1-4-13(20(34)28(11)15)26-14(9-17(30)31)19(33)25-10-16(29)27-12/h11-15,26H,1-10H2,(H,25,33)(H,27,29)(H,30,31)(H4,22,23,24)/t11-,12-,13-,14+,15+/m0/s1
InChIKey
MYSBVCKSODARFZ-BTFPBAQTSA-N
Cross-matching ID
PubChem CID
44439175
TTD ID
D0R9SJ

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 Discovery of subnanomolar arginine-glycine-aspartate-based alphaVbeta3/alphaVbeta5 integrin binders embedding 4-aminoproline residues. J Med Chem. 2008 Mar 27;51(6):1771-82.