iseganan Report issue

Small molecule Experimental
AACT ChEMBL MeSH PubChem

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Chemistry

Mol. Mass

1900.33

ALogP

Missing data

Rule of 5

Missing data

Rule of 3

Missing data
Details
  • SMILES: CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
  • InChIKey: GUCYBPFJNGVFEB-XELKFLSISA-N
    InChI=1S/C78H126N30O18S4/c1-39(2)28-49(99-57(111)32-93-56(110)31-94-63(115)45(79)16-10-24-89-75(81)82)66(118)103-53-36-128-130-38-55(72(124)107-60(40(3)4)73(125)96-34-58(112)97-46(62(80)114)17-11-25-90-76(83)84)106-74(126)61(41(5)6)108-71(123)54-37-129-127-35-52(104-68(120)51(102-70(53)122)30-43-20-22-44(109)23-21-43)69(121)100-47(18-12-26-91-77(85)86)64(116)95-33-59(113)98-48(19-13-27-92-78(87)88)65(117)101-50(67(119)105-54)29-42-14-8-7-9-15-42/h7-9,14-15,20-23,39-41,45-55,60-61,109H,10-13,16-19,24-38,79H2,1-6H3,(H2,80,114)(H,93,110)(H,94,115)(H,95,116)(H,96,125)(H,97,112)(H,98,113)(H,99,111)(H,100,121)(H,101,117)(H,102,122)(H,103,118)(H,104,120)(H,105,119)(H,106,126)(H,107,124)(H,108,123)(H4,81,82,89)(H4,83,84,90)(H4,85,86,91)(H4,87,88,92)/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,60-,61-/m0/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL2110753   ChEMBL
iseganan *

CHEMBL2105862   ChEMBL
iseganan hydrochloride

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