General Information of the Compound
| Compound ID |
CP0966236
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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-(2-aminoethoxy)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 |
C79H110N20O19S
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| Molecular Weight |
1675.937
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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(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/C79H110N20O19S/c1-43(100)67-77(116)95-60(38-50-40-87-53-16-8-7-15-52(50)53)74(113)91-55(24-26-63(82)103)70(109)96-62(42-119-34-28-57(89-45(3)102)71(110)90-56(72(111)98-67)25-27-64(83)104)75(114)92-58(36-46-19-22-51(23-20-46)118-33-31-81)73(112)93-59(37-47-18-21-48-13-5-6-14-49(48)35-47)76(115)99-79(4,29-10-11-30-80)78(117)97-54(17-9-12-32-86-44(2)101)69(108)94-61(39-65(84)105)68(107)88-41-66(85)106/h5-8,13-16,18-23,35,40,43,54-62,67,87,100H,9-12,17,24-34,36-39,41-42,80-81H2,1-4H3,(H2,82,103)(H2,83,104)(H2,84,105)(H2,85,106)(H,86,101)(H,88,107)(H,89,102)(H,90,110)(H,91,113)(H,92,114)(H,93,112)(H,94,108)(H,95,116)(H,96,109)(H,97,117)(H,98,111)(H,99,115)/t43-,54+,55+,56+,57+,58+,59+,60+,61+,62+,67+,79+/m1/s1
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| InChIKey |
XPKCDLNFXNVNGO-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