General Information of the Compound
| Compound ID |
CP0956875
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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-5-amino-5-oxopentanamido)-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 |
C83H114N22O23S
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| Molecular Weight |
1820.023
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| Canonical SMILES |
CC(=O)N[C@H](CCC(N)=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/C83H114N22O23S/c1-42(106)69-81(126)101-60(37-48-40-92-51-13-7-6-12-50(48)51)77(122)95-53(21-25-64(87)109)72(117)102-62(41-129-33-28-56(74(119)94-54(75(120)104-69)22-26-65(88)110)96-71(116)52(93-43(2)107)20-24-63(86)108)79(124)98-58(35-44-15-18-49(19-16-44)128-32-31-85)76(121)99-59(36-45-14-17-46-10-4-5-11-47(46)34-45)80(125)105-83(3,29-8-9-30-84)82(127)103-55(23-27-68(113)114)73(118)100-61(39-67(90)112)78(123)97-57(70(91)115)38-66(89)111/h4-7,10-19,34,40,42,52-62,69,92,106H,8-9,20-33,35-39,41,84-85H2,1-3H3,(H2,86,108)(H2,87,109)(H2,88,110)(H2,89,111)(H2,90,112)(H2,91,115)(H,93,107)(H,94,119)(H,95,122)(H,96,116)(H,97,123)(H,98,124)(H,99,121)(H,100,118)(H,101,126)(H,102,117)(H,103,127)(H,104,120)(H,105,125)(H,113,114)/t42-,52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,69+,83+/m1/s1
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| InChIKey |
KLCYKEGZQVTODT-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