General Information of the Compound
| Compound ID |
CP0703833
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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-azidobenzyl)-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 |
C77H104N22O18S
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| Molecular Weight |
1657.882
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(N=[N+]=[N-])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/C77H104N22O18S/c1-41(100)65-75(116)93-58(36-48-38-85-51-16-8-7-15-50(48)51)72(113)89-53(24-26-61(79)103)68(109)94-60(40-118-32-28-55(87-43(3)102)69(110)88-54(70(111)96-65)25-27-62(80)104)73(114)90-56(34-44-19-22-49(23-20-44)98-99-83)71(112)91-57(35-45-18-21-46-13-5-6-14-47(46)33-45)74(115)97-77(4,29-10-11-30-78)76(117)95-52(17-9-12-31-84-42(2)101)67(108)92-59(37-63(81)105)66(107)86-39-64(82)106/h5-8,13-16,18-23,33,38,41,52-60,65,85,100H,9-12,17,24-32,34-37,39-40,78H2,1-4H3,(H2,79,103)(H2,80,104)(H2,81,105)(H2,82,106)(H,84,101)(H,86,107)(H,87,102)(H,88,110)(H,89,113)(H,90,114)(H,91,112)(H,92,108)(H,93,116)(H,94,109)(H,95,117)(H,96,111)(H,97,115)/t41-,52+,53+,54+,55+,56+,57+,58+,59+,60+,65+,77+/m1/s1
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| InChIKey |
AYJYVNQBHNHPMU-SWQYRIONSA-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