General Information of the Compound
| Compound ID |
CP0715590
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| Compound Name |
(3S,6S,9S,12S)-1-((3R,6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-18-((R)-2-acetamido-4-carboxybutanamido)-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-((S)-4-amino-1-((S)-1,4-diamino-1,4-dioxobutan-2-ylamino)-1,4-dioxobutan-2-ylcarbamoyl)-9-(4-aminobutyl)-3-(4-(2-aminoethoxy)benzyl)-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 |
C83H113N21O24S
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| Molecular Weight |
1821.007
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| Canonical SMILES |
CC(=O)N[C@H](CCC(=O)O)C(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)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)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
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| InChI |
InChI=1S/C83H113N21O24S/c1-42(105)69-81(126)100-60(37-48-40-91-51-13-7-6-12-50(48)51)77(122)94-53(20-24-63(86)107)72(117)101-62(41-129-33-28-56(74(119)93-54(75(120)103-69)21-25-64(87)108)95-71(116)52(92-43(2)106)22-26-67(111)112)79(124)97-58(35-44-15-18-49(19-16-44)128-32-31-85)76(121)98-59(36-45-14-17-46-10-4-5-11-47(46)34-45)80(125)104-83(3,29-8-9-30-84)82(127)102-55(23-27-68(113)114)73(118)99-61(39-66(89)110)78(123)96-57(70(90)115)38-65(88)109/h4-7,10-19,34,40,42,52-62,69,91,105H,8-9,20-33,35-39,41,84-85H2,1-3H3,(H2,86,107)(H2,87,108)(H2,88,109)(H2,89,110)(H2,90,115)(H,92,106)(H,93,119)(H,94,122)(H,95,116)(H,96,123)(H,97,124)(H,98,121)(H,99,118)(H,100,126)(H,101,117)(H,102,127)(H,103,120)(H,104,125)(H,111,112)(H,113,114)/t42-,52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,69+,83+/m1/s1
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| InChIKey |
MTFQRJOHSPKHLF-FGKKXSKESA-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