Drug Information

Drug General Information
Drug ID
D0FT9P
Former ID
DNC001407
Drug Name
Talisomycin
Drug Type
Small molecular drug
Indication Discovery agent Terminated [544740]
Structure
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2D MOL

3D MOL
Formula
C68H110N22O27S2
Canonical SMILES
CC1C(C(C(C(O1)OC(C(C2=NC(=CS2)C3=NC(=CS3)C(=O)NCCCC(CC(<br />=O)NCCCNCCCCN)N)O)NC(=O)C(C(C)O)NC(=O)CC(C(C)NC(=O)C(C(<br />C4=CN=CN4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)OC(=O<br />)N)O)NC(=O)C7=C(C(=NC(=N7)C(CC(=O)N)NCC(C(=O)N)N)N)C)O)<br />O)O)N
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
CAS Number
CAS 336128-48-4
PubChem Compound ID
72173
PubChem Substance ID
43128385, 49894799, 57318570, 79491364, 103071438, 103079875, 104352282, 117565258, 127319782, 127319783, 127319784, 127319785, 127319786, 127319787, 127319788, 127319789, 127319790, 127319791, 135030484, 180372371
Target and Pathway
Target(s) DNA Target Info Breaker [537784]
References
Ref 544740Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800000802)
Ref 537784Bleomycin and talisomycin sequence-specific strand scission of DNA: a mechanism of double-strand cleavage. Cancer Res. 1982 Jul;42(7):2779-85.

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