General Information of the Compound
| Compound ID |
CP0859736
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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)-3-(4-(2-aminoethoxy)benzyl)-9-(hydroxymethyl)-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 |
C76H103N19O20S
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| Molecular Weight |
1634.84
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CO)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)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/C76H103N19O20S/c1-40(97)64-74(113)91-57(34-47-36-83-50-14-8-7-13-49(47)50)71(110)87-52(22-24-60(78)100)67(106)92-59(38-116-30-26-54(85-42(3)99)68(107)86-53(69(108)94-64)23-25-61(79)101)72(111)88-55(32-43-17-20-48(21-18-43)115-29-27-77)70(109)89-56(33-44-16-19-45-11-5-6-12-46(45)31-44)73(112)95-76(4,39-96)75(114)93-51(15-9-10-28-82-41(2)98)66(105)90-58(35-62(80)102)65(104)84-37-63(81)103/h5-8,11-14,16-21,31,36,40,51-59,64,83,96-97H,9-10,15,22-30,32-35,37-39,77H2,1-4H3,(H2,78,100)(H2,79,101)(H2,80,102)(H2,81,103)(H,82,98)(H,84,104)(H,85,99)(H,86,107)(H,87,110)(H,88,111)(H,89,109)(H,90,105)(H,91,113)(H,92,106)(H,93,114)(H,94,108)(H,95,112)/t40-,51+,52+,53+,54+,55+,56+,57+,58+,59+,64+,76+/m1/s1
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| InChIKey |
ADAIGBCHEXUEJA-YYXDJDCMSA-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