General Information of the Compound
| Compound ID |
CP0087376
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| Compound Name |
2-[3-[(7S,13R,16S,19S,22S,25R,28R,31S,34S)-31-[(4-chlorophenyl)methyl]-25-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-19,28-bis(1H-indol-3-ylmethyl)-17-methyl-16-(2-methylpropyl)-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.3.0.07,11]heptatriacont-35-en-13-yl]propyl]guanidine
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| Structure |
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| Formula |
C69H84ClN15O12
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| Molecular Weight |
1350.977
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| Canonical SMILES |
CC(C)C[C@@H]1N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2C=CCN2C(=O)CCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCNC(N)=N)NC1=O
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| InChI |
InChI=1S/C69H84ClN15O12/c1-39(2)31-58-66(95)77-50(15-8-27-74-69(71)72)68(97)85-30-10-16-56(85)64(93)73-28-26-59(88)84-29-9-17-57(84)65(94)80-52(32-40-18-22-44(70)23-19-40)60(89)79-53(34-42-36-75-48-13-6-4-11-46(42)48)62(91)82-55(38-86)63(92)78-51(33-41-20-24-45(87)25-21-41)61(90)81-54(67(96)83(58)3)35-43-37-76-49-14-7-5-12-47(43)49/h4-7,9,11-14,17-25,36-37,39,50-58,75-76,86-87H,8,10,15-16,26-35,38H2,1-3H3,(H,73,93)(H,77,95)(H,78,92)(H,79,89)(H,80,94)(H,81,90)(H,82,91)(H4,71,72,74)/t50-,51+,52+,53-,54+,55-,56+,57+,58+/m1/s1
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| InChIKey |
CQKPXGVAVLVXKD-NFPVEMOBSA-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