General Information of the Compound
| Compound ID |
CP0956873
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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-isopentyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecanamido)-N1-(3-amino-3-oxopropyl)succinamide
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| Structure |
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| Formula |
C80H111N19O19S
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| Molecular Weight |
1674.949
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(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)NCCC(N)=O
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| InChI |
InChI=1S/C80H111N19O19S/c1-43(2)17-24-56(72(109)90-55(16-10-11-32-86-45(4)101)71(108)96-63(40-68(85)106)70(107)87-33-29-67(84)105)92-76(113)61(38-48-18-21-49-12-6-7-13-50(49)36-48)94-77(114)60(37-47-19-22-52(23-20-47)118-34-31-81)95-79(116)64-42-119-35-30-59(89-46(5)102)74(111)91-58(26-28-66(83)104)75(112)99-69(44(3)100)80(117)97-62(39-51-41-88-54-15-9-8-14-53(51)54)78(115)93-57(73(110)98-64)25-27-65(82)103/h6-9,12-15,18-23,36,41,43-44,55-64,69,88,100H,10-11,16-17,24-35,37-40,42,81H2,1-5H3,(H2,82,103)(H2,83,104)(H2,84,105)(H2,85,106)(H,86,101)(H,87,107)(H,89,102)(H,90,109)(H,91,111)(H,92,113)(H,93,115)(H,94,114)(H,95,116)(H,96,108)(H,97,117)(H,98,110)(H,99,112)/t44-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,69+/m1/s1
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| InChIKey |
KGSKGVYRFLEBQG-KMYKGZHLSA-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