General Information of the Compound
| Compound ID |
CP0848014
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| Compound Name |
(S)-N-((2S,5S,8S,11S,14S,17S,20S)-17-((1H-indol-3-yl)methyl)-1-amino-2,8-bis(4-hydroxybenzyl)-5,11-bis((R)-1-hydroxyethyl)-14,22-dimethyl-1,4,7,10,13,16,19-heptaoxo-3,6,9,12,15,18-hexaazatricosan-20-yl)-1-((S)-2-((2S,3R)-2-((S)-2-(hexadecylamino)-3-methylbutanamido)-3-hydroxybutanamido)-4-methylpentanoyl)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C82H127N13O16
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| Molecular Weight |
1550.993
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| Canonical SMILES |
CCCCCCCCCCCCCCCCN[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
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| InChI |
InChI=1S/C82H127N13O16/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-27-40-84-68(50(6)7)78(107)94-71(54(11)98)81(110)91-66(43-49(4)5)82(111)95-41-28-31-67(95)77(106)89-63(42-48(2)3)75(104)88-65(46-57-47-85-61-30-26-25-29-60(57)61)74(103)86-51(8)73(102)92-69(52(9)96)80(109)90-64(45-56-34-38-59(100)39-35-56)76(105)93-70(53(10)97)79(108)87-62(72(83)101)44-55-32-36-58(99)37-33-55/h25-26,29-30,32-39,47-54,62-71,84-85,96-100H,12-24,27-28,31,40-46H2,1-11H3,(H2,83,101)(H,86,103)(H,87,108)(H,88,104)(H,89,106)(H,90,109)(H,91,110)(H,92,102)(H,93,105)(H,94,107)/t51-,52+,53+,54+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1
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| InChIKey |
BJUGQFBGHVUFGJ-PJHKVYNESA-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