General Information of the Compound
| Compound ID |
CP0686283
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| Compound Name |
PTR-3046
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| Synonyms |
CHEMBL439096
PTR-3046
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| Structure |
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| Formula |
C59H77N11O10
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| Molecular Weight |
1100.332
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| Canonical SMILES |
CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NCCNC(=O)CCCN([C@@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C1=O
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| InChI |
InChI=1S/C59H77N11O10/c1-36(2)51-59(80)70(49(33-39-17-8-5-9-18-39)58(79)69-52(37(3)71)53(61)74)30-14-22-50(73)63-29-28-62-46(31-38-15-6-4-7-16-38)55(76)66-47(32-40-23-25-42(72)26-24-40)56(77)67-48(34-41-35-64-44-20-11-10-19-43(41)44)57(78)65-45(54(75)68-51)21-12-13-27-60/h4-11,15-20,23-26,35-37,45-49,51-52,62,64,71-72H,12-14,21-22,27-34,60H2,1-3H3,(H2,61,74)(H,63,73)(H,65,78)(H,66,76)(H,67,77)(H,68,75)(H,69,79)/t37-,45+,46+,47+,48+,49+,51+,52+/m1/s1
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| InChIKey |
LRUHWPFUOBQIRY-ANYMKNSJSA-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
Clinical Information about the Compound