General Information of the Compound
| Compound ID |
CP0660677
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| Compound Name |
(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)-9-(4-acetamidobutyl)-3-(4-(2-acetamidoethoxy)benzyl)-12-((S)-4-amino-1-((S)-1,4-diamino-1,4-dioxobutan-2-ylamino)-1,4-dioxobutan-2-ylcarbamoyl)-9-methyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazapentadecan-15-oic acid
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| Structure |
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| Formula |
C82H110N20O23S
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| Molecular Weight |
1775.966
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| Canonical SMILES |
CC(=O)NCCCC[C@](C)(NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCNC(C)=O)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](CCC(=O)O)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/C82H110N20O23S/c1-42(103)69-80(123)98-61(37-50-40-90-53-15-9-8-14-52(50)53)76(119)93-54(22-25-64(83)107)71(114)99-63(41-126-33-28-57(91-45(4)106)73(116)92-55(74(117)101-69)23-26-65(84)108)78(121)95-59(35-46-17-20-51(21-18-46)125-32-31-89-44(3)105)75(118)96-60(36-47-16-19-48-12-6-7-13-49(48)34-47)79(122)102-82(5,29-10-11-30-88-43(2)104)81(124)100-56(24-27-68(111)112)72(115)97-62(39-67(86)110)77(120)94-58(70(87)113)38-66(85)109/h6-9,12-21,34,40,42,54-63,69,90,103H,10-11,22-33,35-39,41H2,1-5H3,(H2,83,107)(H2,84,108)(H2,85,109)(H2,86,110)(H2,87,113)(H,88,104)(H,89,105)(H,91,106)(H,92,116)(H,93,119)(H,94,120)(H,95,121)(H,96,118)(H,97,115)(H,98,123)(H,99,114)(H,100,124)(H,101,117)(H,102,122)(H,111,112)/t42-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,69+,82+/m1/s1
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| InChIKey |
ADRLPOTZICHYNL-HOHLHSTISA-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