General Information of the Compound
| Compound ID |
CP0967505
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| Compound Name |
(S)-N-((6S,9S,12S,15S,18S,21S,24S,27S)-24-((1H-indol-3-yl)methyl)-1-amino-6-carbamoyl-9,15-bis(4-hydroxybenzyl)-12,18-bis((R)-1-hydroxyethyl)-1-imino-21,29-dimethyl-8,11,14,17,20,23,26-heptaoxo-2,7,10,13,16,19,22,25-octaazatriacontan-27-yl)-1-((S)-4-methyl-2-palmitamidopentanoyl)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C79H121N15O15
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| Molecular Weight |
1520.927
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=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(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C79H121N15O15/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-30-66(99)86-64(42-48(4)5)78(109)94-40-25-29-65(94)75(106)89-60(41-47(2)3)72(103)88-63(45-54-46-84-58-27-23-22-26-57(54)58)71(102)85-49(6)70(101)92-67(50(7)95)76(107)91-62(44-53-33-37-56(98)38-34-53)74(105)93-68(51(8)96)77(108)90-61(43-52-31-35-55(97)36-32-52)73(104)87-59(69(80)100)28-24-39-83-79(81)82/h22-23,26-27,31-38,46-51,59-65,67-68,84,95-98H,9-21,24-25,28-30,39-45H2,1-8H3,(H2,80,100)(H,85,102)(H,86,99)(H,87,104)(H,88,103)(H,89,106)(H,90,108)(H,91,107)(H,92,101)(H,93,105)(H4,81,82,83)/t49-,50+,51+,59-,60-,61-,62-,63-,64-,65-,67-,68-/m0/s1
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| InChIKey |
DYMBUCIEJQXVNG-HGOASXNHSA-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