General Information of the Compound
| Compound ID |
CP0959204
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| Compound Name |
(S)-2-((3S,6S,9S,12S)-1-((3R,6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-((R)-1-hydroxyethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl)-12-(4-acetamidobutyl)-9-(4-aminobutyl)-3-(4-methoxybenzyl)-9-methyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecanamido)-N1-((S)-1-amino-3-hydroxy-1-oxopropan-2-yl)succinamide
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| Structure |
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| Formula |
C79H109N19O20S
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| Molecular Weight |
1676.921
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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](CCC(N)=O)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)N[C@@H](CO)C(N)=O)cc1
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| InChI |
InChI=1S/C79H109N19O20S/c1-42(100)66-77(116)93-59(37-49-39-86-52-17-9-8-16-51(49)52)73(112)89-54(25-27-63(81)103)69(108)95-62(41-119-33-29-56(87-44(3)102)70(109)88-55(71(110)97-66)26-28-64(82)104)75(114)90-57(35-45-20-23-50(118-5)24-21-45)72(111)91-58(36-46-19-22-47-14-6-7-15-48(47)34-46)76(115)98-79(4,30-11-12-31-80)78(117)96-53(18-10-13-32-85-43(2)101)68(107)92-60(38-65(83)105)74(113)94-61(40-99)67(84)106/h6-9,14-17,19-24,34,39,42,53-62,66,86,99-100H,10-13,18,25-33,35-38,40-41,80H2,1-5H3,(H2,81,103)(H2,82,104)(H2,83,105)(H2,84,106)(H,85,101)(H,87,102)(H,88,109)(H,89,112)(H,90,114)(H,91,111)(H,92,107)(H,93,116)(H,94,113)(H,95,108)(H,96,117)(H,97,110)(H,98,115)/t42-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,66+,79+/m1/s1
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| InChIKey |
QCYOTTQOKKADTP-UBCKJTCDSA-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