General Information of the Compound
| Compound ID |
CP0869290
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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)cyclobutanecarboxamido)-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 |
C63H73N17O13
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| Molecular Weight |
1276.383
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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)CCC1
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| InChI |
InChI=1S/C63H73N17O13/c64-52(83)30-69-60(91)51-11-5-20-80(51)61(92)49(21-34-12-14-39(82)15-13-34)76-56(87)46(23-36-27-68-43-10-4-2-8-41(36)43)78-62(93)63(18-6-19-63)79-59(90)48(25-38-29-66-33-71-38)75-58(89)50(31-81)77-55(86)45(22-35-26-67-42-9-3-1-7-40(35)42)73-57(88)47(24-37-28-65-32-70-37)74-54(85)44-16-17-53(84)72-44/h1-4,7-10,12-15,26-29,32-33,44-51,67-68,81-82H,5-6,11,16-25,30-31H2,(H2,64,83)(H,65,70)(H,66,71)(H,69,91)(H,72,84)(H,73,88)(H,74,85)(H,75,89)(H,76,87)(H,77,86)(H,78,93)(H,79,90)/t44-,45-,46+,47-,48-,49+,50-,51-/m1/s1
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| InChIKey |
VJQCQZFWYFWYIE-VCVDKDJVSA-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