General Information of the Compound
| Compound ID |
CP0954982
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| Compound Name |
US8952128, 40
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| Structure |
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| Formula |
C96H124N18O9S2
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| Molecular Weight |
1738.299
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| Canonical SMILES |
C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N(CCSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O
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| InChI |
InChI=1S/C96H124N18O9S2/c1-59(115)87-95(123)110-78(46-60-22-7-4-8-23-60)88(116)100-38-18-16-36-82(114(40-42-124-57-63-44-71-69-29-19-33-74-85(69)66(53-103-74)50-83(71)112(2)55-63)41-43-125-58-64-45-72-70-30-20-34-75-86(70)67(54-104-75)51-84(72)113(3)56-64)94(122)106-77(35-21-39-101-96(98)99)89(117)107-79(47-61-24-9-5-10-25-61)91(119)108-80(48-62-26-11-6-12-27-62)92(120)109-81(49-65-52-102-73-31-14-13-28-68(65)73)93(121)105-76(90(118)111-87)32-15-17-37-97/h4-14,19-20,22-31,33-34,52-54,59,63-64,71-72,76-84,87,102-104,115H,15-18,21,32,35-51,55-58,97H2,1-3H3,(H,100,116)(H,105,121)(H,106,122)(H,107,117)(H,108,119)(H,109,120)(H,110,123)(H,111,118)(H4,98,99,101)/t59-,63-,64-,71-,72-,76+,77+,78+,79+,80+,81-,82-,83-,84-,87+/m1/s1
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| InChIKey |
TZSSKMRYKLQTBG-LOBZBEHPSA-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