General Information of the Compound
| Compound ID |
CP0935713
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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-pentaazahenicosan-21-oic acid
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| Structure |
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| Formula |
C81H112N20O21S
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| Molecular Weight |
1733.973
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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)CCC(=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/C81H112N20O21S/c1-44(102)69-79(120)97-60(39-50-41-89-53-15-7-6-14-52(50)53)76(117)93-55(23-25-63(84)104)72(113)98-62(43-123-35-29-57(91-45(2)103)73(114)92-56(74(115)100-69)24-26-64(85)105)77(118)94-58(37-46-18-21-51(22-19-46)122-34-32-83)75(116)95-59(38-47-17-20-48-12-4-5-13-49(48)36-47)78(119)101-81(3,30-9-10-31-82)80(121)99-54(16-8-11-33-88-67(108)27-28-68(109)110)71(112)96-61(40-65(86)106)70(111)90-42-66(87)107/h4-7,12-15,17-22,36,41,44,54-62,69,89,102H,8-11,16,23-35,37-40,42-43,82-83H2,1-3H3,(H2,84,104)(H2,85,105)(H2,86,106)(H2,87,107)(H,88,108)(H,90,111)(H,91,103)(H,92,114)(H,93,117)(H,94,118)(H,95,116)(H,96,112)(H,97,120)(H,98,113)(H,99,121)(H,100,115)(H,101,119)(H,109,110)/t44-,54+,55+,56+,57+,58+,59+,60+,61+,62+,69+,81+/m1/s1
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| InChIKey |
NVUJLWOOQCRILM-QQVIFTEYSA-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