Details of the Drug

General Information of Drug (ID: DM2OFBT)

• Drug Name: Talisomycin
• Synonyms: Talisomycin; Tallysomycin A; Antibiotic BU 2231A; Talisomycin [USAN:INN]; Talisomycinum [INN-Latin]; Talisomycine [INN-French]; Talisomycina [INN-Spanish]; BU 2231A; AC1Q5FXD; AC1L2HKD; N(sup 1)-(4-Amino-5-((3-((4-aminobutyl)amino)propyl)carbamoyl)pentyl)-13-((4-amino-4,6-dideoxy-alpha-L-talopyranosyl)oxy)-19-demethyl-12-hydroxybleomycinamide; Bleomycinamide, N(sup 1)-(4-amino-6-((3-((4-aminobutyl)amino)propyl)amino)-6-oxohexyl)-13-((4-amino-4,6-dideoxy-alpha-L-talopyranosyl)oxy)-19-demethyl-12-hydroxy-
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1731.9
  Logarithm of the Partition Coefficient (xlogp); -13.3
  Rotatable Bond Count (rotbonds); 48
  Hydrogen Bond Donor Count (hbonddonor); 28
  Hydrogen Bond Acceptor Count (hbondacc); 41
• Chemical Identifiers:
  Formula: C68H110N22O27S2
  IUPAC Name: [(2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5S,6S)-2-[3-[[5-[[1-[[2-[4-[4-[[4-amino-6-[3-(4-aminobutylamino)propylamino]-6-oxohexyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-1-[(2S,3R,4R,5S,6S)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
  Canonical SMILES: C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC(C(C2=NC(=CS2)C3=NC(=CS3)C(=O)NCCCC(CC(=O)NCCCNCCCCN)N)O)NC(=O)C(C(C)O)NC(=O)CC(C(C)NC(=O)C(C(C4=CN=CN4)O[C@@H]5[C@H]([C@H]([C@@H]([C@@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)OC(=O)N)O)NC(=O)C7=C(C(=NC(=N7)C(CC(=O)N)NCC(C(=O)N)N)N)C)O)O)O)N
  InChI: InChI=1S/C68H110N22O27S2/c1-25-42(87-57(89-55(25)74)31(16-38(72)95)81-18-30(71)56(75)105)59(107)88-44(52(32-19-78-24-82-32)114-67-54(48(101)45(98)36(20-91)113-67)115-66-50(103)53(116-68(76)110)46(99)37(21-92)112-66)61(109)83-26(2)35(94)17-40(97)86-43(27(3)93)60(108)90-62(117-65-49(102)47(100)41(73)28(4)111-65)51(104)64-85-34(23-119-64)63-84-33(22-118-63)58(106)80-13-7-9-29(70)15-39(96)79-14-8-12-77-11-6-5-10-69/h19,22-24,26-31,35-37,41,43-54,62,65-67,77,81,91-94,98-104H,5-18,20-21,69-71,73H2,1-4H3,(H2,72,95)(H2,75,105)(H2,76,110)(H,78,82)(H,79,96)(H,80,106)(H,83,109)(H,86,97)(H,88,107)(H,90,108)(H2,74,87,89)/t26?,27?,28-,29?,30?,31?,35?,36-,37+,41+,43?,44?,45+,46+,47+,48-,49+,50-,51?,52?,53-,54-,62?,65-,66+,67+/m0/s1
  InChIKey: VUPBDWQPEOWRQP-SDSCCWNESA-N
• Cross-matching ID:
  PubChem CID: 72173
  TTD ID: D0FT9P

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human Deoxyribonucleic acid (hDNA)	TTUTN1I	NOUNIPROTAC	Breaker	[1]

References

• [1] Bleomycin and talisomycin sequence-specific strand scission of DNA: a mechanism of double-strand cleavage. Cancer Res. 1982 Jul;42(7):2779-85.