General Information of the Compound
| Compound ID |
CP0935718
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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)-1,5-diamino-1,5-dioxopentan-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 |
C83H112N20O23S
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| Molecular Weight |
1789.993
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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](CCC(N)=O)C(N)=O
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| InChI |
InChI=1S/C83H112N20O23S/c1-43(104)70-81(124)99-62(39-51-41-91-54-15-9-8-14-53(51)54)77(120)95-56(23-27-66(85)109)72(115)100-64(42-127-35-30-59(92-46(4)107)74(117)94-57(75(118)102-70)24-28-67(86)110)79(122)96-60(37-47-17-20-52(21-18-47)126-34-33-90-45(3)106)76(119)97-61(38-48-16-19-49-12-6-7-13-50(49)36-48)80(123)103-83(5,31-10-11-32-89-44(2)105)82(125)101-58(25-29-69(112)113)73(116)98-63(40-68(87)111)78(121)93-55(71(88)114)22-26-65(84)108/h6-9,12-21,36,41,43,55-64,70,91,104H,10-11,22-35,37-40,42H2,1-5H3,(H2,84,108)(H2,85,109)(H2,86,110)(H2,87,111)(H2,88,114)(H,89,105)(H,90,106)(H,92,107)(H,93,121)(H,94,117)(H,95,120)(H,96,122)(H,97,119)(H,98,116)(H,99,124)(H,100,115)(H,101,125)(H,102,118)(H,103,123)(H,112,113)/t43-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,70+,83+/m1/s1
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| InChIKey |
HCXFBRGTJIVVAN-LVMZXMDTSA-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