General Information of the Compound
| Compound ID |
CP0946851
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| Compound Name |
US8952128, 29
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| Structure |
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| Formula |
C95H123N19O9S2
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| Molecular Weight |
1739.287
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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](Cc2ccncc2)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/C95H123N19O9S2/c1-58(115)86-94(123)110-77(45-59-19-6-4-7-20-59)87(116)100-35-15-13-31-81(114(39-41-124-56-62-43-70-68-24-16-28-73-84(68)65(52-103-73)49-82(70)112(2)54-62)40-42-125-57-63-44-71-69-25-17-29-74-85(69)66(53-104-74)50-83(71)113(3)55-63)93(122)106-76(30-18-36-101-95(97)98)88(117)107-78(46-60-21-8-5-9-22-60)90(119)108-79(47-61-32-37-99-38-33-61)91(120)109-80(48-64-51-102-72-26-11-10-23-67(64)72)92(121)105-75(89(118)111-86)27-12-14-34-96/h4-11,16-17,19-26,28-29,32-33,37-38,51-53,58,62-63,70-71,75-83,86,102-104,115H,12-15,18,27,30-31,34-36,39-50,54-57,96H2,1-3H3,(H,100,116)(H,105,121)(H,106,122)(H,107,117)(H,108,119)(H,109,120)(H,110,123)(H,111,118)(H4,97,98,101)/t58-,62-,63-,70-,71-,75+,76+,77+,78+,79+,80-,81-,82-,83-,86+/m1/s1
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| InChIKey |
XAKTUHLOUGHGRN-QJMHAJMMSA-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