General Information of the Compound
| Compound ID |
CP0903080
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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-isobutyl-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 |
C79H109N19O19S
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| Molecular Weight |
1660.922
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CC(C)C)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/C79H109N19O19S/c1-42(2)38-79(6,78(116)96-54(17-11-12-30-85-44(4)100)69(107)93-61(37-65(83)104)68(106)87-40-66(84)105)98-76(114)59(35-47-18-21-48-13-7-8-14-49(48)33-47)92-73(111)58(34-46-19-22-51(23-20-46)117-31-29-80)91-75(113)62-41-118-32-28-57(88-45(5)101)71(109)89-56(25-27-64(82)103)72(110)97-67(43(3)99)77(115)94-60(36-50-39-86-53-16-10-9-15-52(50)53)74(112)90-55(70(108)95-62)24-26-63(81)102/h7-10,13-16,18-23,33,39,42-43,54-62,67,86,99H,11-12,17,24-32,34-38,40-41,80H2,1-6H3,(H2,81,102)(H2,82,103)(H2,83,104)(H2,84,105)(H,85,100)(H,87,106)(H,88,101)(H,89,109)(H,90,112)(H,91,113)(H,92,111)(H,93,107)(H,94,115)(H,95,108)(H,96,116)(H,97,110)(H,98,114)/t43-,54+,55+,56+,57+,58+,59+,60+,61+,62+,67+,79+/m1/s1
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| InChIKey |
AZLRJKLRBHULPS-KUMIWLGSSA-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