General Information of the Compound
| Compound ID |
CP0944291
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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)-9,12-bis(4-acetamidobutyl)-3-(4-(2-acetamidoethoxy)benzyl)-9-methyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecanamido)-N1-(2-amino-2-oxoethyl)succinamide
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| Structure |
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| Formula |
C83H114N20O21S
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| Molecular Weight |
1760.011
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCNC(C)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCNC(C)=O)cc1)NC(=O)[C@@H]1CSCC[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](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C83H114N20O21S/c1-45(104)71-81(122)99-64(40-54-42-91-57-18-10-9-17-56(54)57)78(119)95-59(26-28-67(84)109)74(115)100-66(44-125-36-30-61(93-49(5)108)75(116)94-60(76(117)102-71)27-29-68(85)110)79(120)96-62(38-50-21-24-55(25-22-50)124-35-34-90-48(4)107)77(118)97-63(39-51-20-23-52-15-7-8-16-53(52)37-51)80(121)103-83(6,31-12-14-33-89-47(3)106)82(123)101-58(19-11-13-32-88-46(2)105)73(114)98-65(41-69(86)111)72(113)92-43-70(87)112/h7-10,15-18,20-25,37,42,45,58-66,71,91,104H,11-14,19,26-36,38-41,43-44H2,1-6H3,(H2,84,109)(H2,85,110)(H2,86,111)(H2,87,112)(H,88,105)(H,89,106)(H,90,107)(H,92,113)(H,93,108)(H,94,116)(H,95,119)(H,96,120)(H,97,118)(H,98,114)(H,99,122)(H,100,115)(H,101,123)(H,102,117)(H,103,121)/t45-,58+,59+,60+,61+,62+,63+,64+,65+,66+,71+,83+/m1/s1
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| InChIKey |
ZVGBFQLNTIYXTG-PFHZVHHKSA-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