General Information of the Compound
| Compound ID |
CP0459241
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| Compound Name |
(1S,4R,7S,10R,19S,25S,28R,35S,38R,41S)-10-acetamido-7-[(4-chlorophenyl)methyl]-35-[3-(diaminomethylideneamino)propyl]-41-(2-methylpropyl)-38-(naphthalen-2-ylmethyl)-3,6,9,13,20,26,31,33,36,39,42-undecaoxo-4-(pyridin-3-ylmethyl)-2,5,8,14,21,27,30,34,37,40,43-undecazatricyclo[17.13.11.021,25]tritetracontane-28-carboxamide
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| Structure |
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| Formula |
C67H88ClN17O13
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| Molecular Weight |
1375
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CC(=O)NC[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCNC(=O)CC[C@@H](NC(C)=O)C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N[C@H](Cc3cccnc3)C(=O)N2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C67H88ClN17O13/c1-37(2)29-48-60(92)78-47-14-6-7-26-73-55(87)24-23-46(76-38(3)86)59(91)80-49(31-39-18-21-44(68)22-19-39)61(93)82-51(33-41-11-8-25-72-35-41)63(95)83-52(34-56(88)75-36-53(57(69)89)84-65(97)54-16-10-28-85(54)66(47)98)64(96)77-45(15-9-27-74-67(70)71)58(90)81-50(62(94)79-48)32-40-17-20-42-12-4-5-13-43(42)30-40/h4-5,8,11-13,17-22,25,30,35,37,45-54H,6-7,9-10,14-16,23-24,26-29,31-34,36H2,1-3H3,(H2,69,89)(H,73,87)(H,75,88)(H,76,86)(H,77,96)(H,78,92)(H,79,94)(H,80,91)(H,81,90)(H,82,93)(H,83,95)(H,84,97)(H4,70,71,74)/t45-,46+,47-,48-,49-,50+,51+,52-,53+,54-/m0/s1
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| InChIKey |
SINVKJYCIHJXPC-NSXPJKJYSA-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