General Information of the Compound
| Compound ID |
CP0820428
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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)-9-(4-aminobutyl)-3-(4-(2-aminoethoxy)benzyl)-9-methyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-12-(4-((S)-5-oxopyrrolidine-2-carboxamido)butyl)-2,5,8,11-tetraazatridecanamido)-N1-(2-amino-2-oxoethyl)succinamide
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| Structure |
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| Formula |
C82H113N21O20S
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| Molecular Weight |
1745
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| Canonical SMILES |
CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
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| InChI |
InChI=1S/C82H113N21O20S/c1-44(104)69-80(121)99-61(39-50-41-90-53-15-7-6-14-52(50)53)77(118)95-56(23-26-64(85)106)73(114)100-63(43-124-35-29-58(92-45(2)105)74(115)94-57(75(116)102-69)24-27-65(86)107)78(119)96-59(37-46-18-21-51(22-19-46)123-34-32-84)76(117)97-60(38-47-17-20-48-12-4-5-13-49(48)36-47)79(120)103-82(3,30-9-10-31-83)81(122)101-54(16-8-11-33-89-70(111)55-25-28-68(110)93-55)72(113)98-62(40-66(87)108)71(112)91-42-67(88)109/h4-7,12-15,17-22,36,41,44,54-63,69,90,104H,8-11,16,23-35,37-40,42-43,83-84H2,1-3H3,(H2,85,106)(H2,86,107)(H2,87,108)(H2,88,109)(H,89,111)(H,91,112)(H,92,105)(H,93,110)(H,94,115)(H,95,118)(H,96,119)(H,97,117)(H,98,113)(H,99,121)(H,100,114)(H,101,122)(H,102,116)(H,103,120)/t44-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,69+,82+/m1/s1
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| InChIKey |
SQPIVIWCYMGZSL-RLZXCFSHSA-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