General Information of the Compound
| Compound ID |
CP0946319
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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-palmitoylpyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C73H110N14O14
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| Molecular Weight |
1407.767
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=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/C73H110N14O14/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-28-61(92)87-38-23-27-60(87)70(99)82-56(39-44(2)3)67(96)81-59(42-50-43-78-54-25-21-20-24-53(50)54)66(95)79-45(4)65(94)85-62(46(5)88)71(100)84-58(41-49-31-35-52(91)36-32-49)69(98)86-63(47(6)89)72(101)83-57(40-48-29-33-51(90)34-30-48)68(97)80-55(64(74)93)26-22-37-77-73(75)76/h20-21,24-25,29-36,43-47,55-60,62-63,78,88-91H,7-19,22-23,26-28,37-42H2,1-6H3,(H2,74,93)(H,79,95)(H,80,97)(H,81,96)(H,82,99)(H,83,101)(H,84,100)(H,85,94)(H,86,98)(H4,75,76,77)/t45-,46+,47+,55-,56-,57-,58-,59-,60-,62-,63-/m0/s1
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| InChIKey |
GEEZEZFOSJRKPO-BTTISABESA-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