General Information of the Compound
| Compound ID |
CP0869214
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| Compound Name |
(S)-1-((S)-2-((S)-2-(1-((3S,6S,9S,12S)-3-((1H-imidazol-4-yl)methyl)-12-((1H-imidazol-5-yl)methyl)-6-((1H-indol-3-yl)methyl)-9-(hydroxymethyl)-1,4,7,10-tetraoxo-1-((S)-5-oxopyrrolidin-2-yl)-2,5,8,11-tetraazatridecanamido)cyclopentanecarboxamido)-3-(1H-indol-3-yl)propanamido)-3-(4-hydroxyphenyl)propanoyl)-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C64H75N17O13
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| Molecular Weight |
1290.41
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| Canonical SMILES |
NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1(NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H]2CCC(=O)N2)CCCC1
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| InChI |
InChI=1S/C64H75N17O13/c65-53(84)31-70-61(92)52-12-7-21-81(52)62(93)50(22-35-13-15-40(83)16-14-35)77-57(88)47(24-37-28-69-44-11-4-2-9-42(37)44)79-63(94)64(19-5-6-20-64)80-60(91)49(26-39-30-67-34-72-39)76-59(90)51(32-82)78-56(87)46(23-36-27-68-43-10-3-1-8-41(36)43)74-58(89)48(25-38-29-66-33-71-38)75-55(86)45-17-18-54(85)73-45/h1-4,8-11,13-16,27-30,33-34,45-52,68-69,82-83H,5-7,12,17-26,31-32H2,(H2,65,84)(H,66,71)(H,67,72)(H,70,92)(H,73,85)(H,74,89)(H,75,86)(H,76,90)(H,77,88)(H,78,87)(H,79,94)(H,80,91)/t45-,46-,47+,48-,49-,50+,51-,52-/m1/s1
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| InChIKey |
BZANQRPHNHZJQL-AYKHDVRQSA-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