General Information of the Compound
| Compound ID |
CP0713277
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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-(cyclohexylmethyl)-3-(4-methoxybenzyl)-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 |
C80H108N18O19S
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| Molecular Weight |
1657.918
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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@@H](CC2CCCCC2)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
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| InChI |
InChI=1S/C80H108N18O19S/c1-43(99)69-80(116)96-62(38-51-40-86-54-19-11-10-18-53(51)54)78(114)91-56(27-29-65(81)102)72(108)97-64(42-118-33-31-58(88-45(3)101)73(109)90-57(74(110)98-69)28-30-66(82)103)79(115)94-60(36-47-22-25-52(117-4)26-23-47)76(112)93-61(37-48-21-24-49-16-8-9-17-50(49)34-48)77(113)92-59(35-46-14-6-5-7-15-46)75(111)89-55(20-12-13-32-85-44(2)100)71(107)95-63(39-67(83)104)70(106)87-41-68(84)105/h8-11,16-19,21-26,34,40,43,46,55-64,69,86,99H,5-7,12-15,20,27-33,35-39,41-42H2,1-4H3,(H2,81,102)(H2,82,103)(H2,83,104)(H2,84,105)(H,85,100)(H,87,106)(H,88,101)(H,89,111)(H,90,109)(H,91,114)(H,92,113)(H,93,112)(H,94,115)(H,95,107)(H,96,116)(H,97,108)(H,98,110)/t43-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,69+/m1/s1
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| InChIKey |
RSILCFCJUZAUFB-FPWLWVLVSA-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