General Information of the Compound
| Compound ID |
CP0820427
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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)-12-((S)-4-amino-1-(2-amino-2-oxoethylamino)-1,4-dioxobutan-2-ylcarbamoyl)-9-(4-aminobutyl)-3-(4-(2-aminoethoxy)benzyl)-9-methyl-6-(naphthalen-2-ylmethyl)-1,4,7,10,18-pentaoxo-2,5,8,11,17-pentaazadocosan-22-oic acid
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| Structure |
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| Formula |
C82H114N20O21S
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| Molecular Weight |
1748
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| Canonical SMILES |
CC(=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](CCCCNC(=O)CCCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(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/C82H114N20O21S/c1-45(103)70-80(121)98-61(40-51-42-90-54-16-7-6-15-53(51)54)77(118)94-56(26-28-64(85)105)73(114)99-63(44-124-36-30-58(92-46(2)104)74(115)93-57(75(116)101-70)27-29-65(86)106)78(119)95-59(38-47-21-24-52(25-22-47)123-35-33-84)76(117)96-60(39-48-20-23-49-13-4-5-14-50(49)37-48)79(120)102-82(3,31-9-10-32-83)81(122)100-55(17-8-11-34-89-68(109)18-12-19-69(110)111)72(113)97-62(41-66(87)107)71(112)91-43-67(88)108/h4-7,13-16,20-25,37,42,45,55-63,70,90,103H,8-12,17-19,26-36,38-41,43-44,83-84H2,1-3H3,(H2,85,105)(H2,86,106)(H2,87,107)(H2,88,108)(H,89,109)(H,91,112)(H,92,104)(H,93,115)(H,94,118)(H,95,119)(H,96,117)(H,97,113)(H,98,121)(H,99,114)(H,100,122)(H,101,116)(H,102,120)(H,110,111)/t45-,55+,56+,57+,58+,59+,60+,61+,62+,63+,70+,82+/m1/s1
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| InChIKey |
QVXPWVLBJPCKPF-OWLYELOGSA-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