General Information of the Compound
| Compound ID |
CP0957160
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| Compound Name |
(3S,6S,9S,12S,15S,21S)-1-((3R,6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-18-acetamido-6-(3-amino-3-oxopropyl)-12-((R)-1-hydroxyethyl)-15-(hydroxymethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl)-12-(4-acetamidobutyl)-15-(2-amino-2-oxoethyl)-9-(4-aminobutyl)-21-carbamoyl-3-(4-methoxybenzyl)-9-methyl-6-(naphthalen-2-ylmethyl)-1,4,7,10,13,16,19-heptaoxo-2,5,8,11,14,17,20-heptaazatetracosan-24-oic acid
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| Structure |
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| Formula |
C81H111N19O22S
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| Molecular Weight |
1734.957
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N)=O)cc1
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| InChI |
InChI=1S/C81H111N19O22S/c1-43(102)68-79(120)95-60(37-50-39-87-53-17-9-8-16-52(50)53)75(116)91-56(25-27-64(83)105)72(113)97-63(42-123-33-29-57(89-45(3)104)73(114)96-62(41-101)76(117)99-68)77(118)92-58(35-46-20-23-51(122-5)24-21-46)74(115)93-59(36-47-19-22-48-14-6-7-15-49(48)34-47)78(119)100-81(4,30-11-12-31-82)80(121)98-55(18-10-13-32-86-44(2)103)71(112)94-61(38-65(84)106)70(111)88-40-66(107)90-54(69(85)110)26-28-67(108)109/h6-9,14-17,19-24,34,39,43,54-63,68,87,101-102H,10-13,18,25-33,35-38,40-42,82H2,1-5H3,(H2,83,105)(H2,84,106)(H2,85,110)(H,86,103)(H,88,111)(H,89,104)(H,90,107)(H,91,116)(H,92,118)(H,93,115)(H,94,112)(H,95,120)(H,96,114)(H,97,113)(H,98,121)(H,99,117)(H,100,119)(H,108,109)/t43-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,68+,81+/m1/s1
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| InChIKey |
WZIODWSAUGWEBD-LXLUIRDXSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound