Drug Information

Drug General Information
Drug ID
D0F4HO
Former ID
DNC000111
Drug Name
8-Methoxy-naphtho[2,3-b]thiophen-4,9-quinone
Drug Type
Small molecular drug
Indication Discovery agent Investigative [535783]
Structure
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2D MOL

3D MOL
Formula
C98H138N24O33
Canonical SMILES
CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C<br />(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC<br />C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC<br />(=O)O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O<br />)CNC(=O)C4CCCN4C(=O)C(CCCNC(=N)N)NC(=O)C5CCCN5C(=O)C(CC<br />6=CC=CC=C6)N
InChI
1S/C98H138N24O33/c1-5-52(4)82(96(153)122-39-15-23-70(122)92(149)114-60(30-34-79(134)135)85(142)111-59(29-33-78(132)133)86(143)116-64(43-55-24-26-56(123)27-25-55)89(146)118-67(97(154)155)40-51(2)3)119-87(144)61(31-35-80(136)137)112-84(141)58(28-32-77(130)131)113-88(145)63(42-54-18-10-7-11-19-54)117-90(147)66(45-81(138)139)110-76(129)50-107-83(140)65(44-71(100)124)109-75(128)49-106-73(126)47-104-72(125)46-105-74(127)48-108-91(148)68-21-13-38-121(68)95(152)62(20-12-36-103-98(101)102)115-93(150)69-22-14-37-120(69)94(151)57(99)41-53-16-8-6-9-17-53/h6-11,16-19,24-27,51-52,57-70,82,123H,5,12-15,20-23,28-50,99H2,1-4H3,(H2,100,124)(H,104,125)(H,105,127)(H,106,126)(H,107,140)(H,108,148)(H,109,128)(H,110,129)(H,111,142)(H,112,141)(H,113,145)(H,114,149)(H,115,150)(H,116,143)(H,117,147)(H,118,146)(H,119,144)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,154,155)(H4,101,102,103)/t52-,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,82-/m0/s1
InChIKey
OIRCOABEOLEUMC-GEJPAHFPSA-N
CAS Number
CAS 128270-60-0
PubChem Compound ID
16129704
PubChem Substance ID
14891095, 15363303, 28730038, 37101831, 46506040, 50064314, 57379916, 87225364, 92741779, 93815073, 126592971, 126665101, 134337833, 134339632, 134340084, 135030342, 135830341, 137002922, 152134063, 160697853, 160965546, 162185628, 178103084, 179116987, 187072130, 196105787, 223435017, 223657232, 226413752
Target and Pathway
Target(s) Trypanothione reductase Target Info Inhibitor [535783]
References
Ref 5357838-Methoxy-naphtho[2,3-b]thiophen-4,9-quinone, a non-competitive inhibitor of trypanothione reductase. Mem Inst Oswaldo Cruz. 2003 Jun;98(4):565-8. Epub 2003 Aug 18.
Ref 5357838-Methoxy-naphtho[2,3-b]thiophen-4,9-quinone, a non-competitive inhibitor of trypanothione reductase. Mem Inst Oswaldo Cruz. 2003 Jun;98(4):565-8. Epub 2003 Aug 18.

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