Details of the Drug

General Information of Drug (ID: DM39SEK)

Drug Name
BE-22179
Synonyms
BE 22179; AC1L4UUG; AC1Q6NP2; SCHEMBL14221468; FD-179; n,n'-[(1r,7s,14r,20s)-2,12,15,25-tetramethyl-11,24-dimethylidene-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontane-7,20-diyl]bis(3-hydroxyquinoline-2-carboxamide); 3-hydroxy-N-[(1R,7S,14R,20S)-7-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-dimethylidene-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-20-yl]quinoline-2-carboxamide
Indication
Disease Entry ICD 11 Status REF
leukaemia 2A60-2B33 Terminated [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 1061.2
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 18
Chemical Identifiers
Formula
C46H48N10O12S4
IUPAC Name
3-hydroxy-N-[20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-dimethylidene-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide
Canonical SMILES
CN1C2CSSCC(C(=O)N(C(=C)C(=O)SCC(C(=O)NCC1=O)NC(=O)C3=NC4=CC=CC=C4C=C3O)C)N(C(=O)CNC(=O)C(CSC(=O)C(=C)N(C2=O)C)NC(=O)C5=NC6=CC=CC=C6C=C5O)C
InChI
InChI=1S/C46H48N10O12S4/c1-23-45(67)69-19-29(51-41(63)37-33(57)15-25-11-7-9-13-27(25)49-37)39(61)47-18-36(60)56(6)32-22-72-71-21-31(43(65)53(23)3)55(5)35(59)17-48-40(62)30(20-70-46(68)24(2)54(4)44(32)66)52-42(64)38-34(58)16-26-12-8-10-14-28(26)50-38/h7-16,29-32,57-58H,1-2,17-22H2,3-6H3,(H,47,61)(H,48,62)(H,51,63)(H,52,64)
InChIKey
QLOZXPNJEDVFIH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9941484
TTD ID
D0H1YE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
DNA topoisomerase II (TOP2) TT0IHXV TOP2A_HUMAN ; TOP2B_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800004286)
2 A new topoisomerase II inhibitor, BE-22179, produced by a streptomycete. I. Producing strain, fermentation, isolation and biological activity. J Antibiot (Tokyo). 1994 Feb;47(2):129-35.