General Information of the Compound
| Compound ID |
CP0715606
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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-((S)-1,4-diamino-1,4-dioxobutan-2-yl)succinamide
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| Structure |
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| Formula |
C81H112N20O20S
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| Molecular Weight |
1717.974
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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)N[C@@H](CC(N)=O)C(N)=O
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| InChI |
InChI=1S/C81H112N20O20S/c1-42(2)39-81(6,80(120)99-54(17-11-12-30-88-44(4)103)70(110)96-62(38-67(86)108)76(116)93-58(69(87)109)37-66(85)107)101-78(118)60(35-47-18-21-48-13-7-8-14-49(48)33-47)95-74(114)59(34-46-19-22-51(23-20-46)121-31-29-82)94-77(117)63-41-122-32-28-57(90-45(5)104)72(112)91-56(25-27-65(84)106)73(113)100-68(43(3)102)79(119)97-61(36-50-40-89-53-16-10-9-15-52(50)53)75(115)92-55(71(111)98-63)24-26-64(83)105/h7-10,13-16,18-23,33,40,42-43,54-63,68,89,102H,11-12,17,24-32,34-39,41,82H2,1-6H3,(H2,83,105)(H2,84,106)(H2,85,107)(H2,86,108)(H2,87,109)(H,88,103)(H,90,104)(H,91,112)(H,92,115)(H,93,116)(H,94,117)(H,95,114)(H,96,110)(H,97,119)(H,98,111)(H,99,120)(H,100,113)(H,101,118)/t43-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,68+,81+/m1/s1
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| InChIKey |
RUYYRDXOCHFGNX-LXLUIRDXSA-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