General Information of the Compound
| Compound ID |
CP0968834
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| Compound Name |
US8952128, 35
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| Structure |
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| Formula |
C95H123N19O10S2
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| Molecular Weight |
1755.286
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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](Cc2ccc(O)cc2)NC1=O
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| InChI |
InChI=1S/C95H123N19O10S2/c1-57(115)86-94(124)110-77(45-59-27-29-66(116)30-28-59)87(117)100-34-12-10-26-81(114(38-40-125-55-61-42-70-68-19-13-23-73-84(68)64(51-103-73)48-82(70)112(2)53-61)39-41-126-56-62-43-71-69-20-14-24-74-85(69)65(52-104-74)49-83(71)113(3)54-62)93(123)106-76(25-15-35-101-95(97)98)88(118)107-78(44-58-16-5-4-6-17-58)90(120)108-79(46-60-31-36-99-37-32-60)91(121)109-80(47-63-50-102-72-21-8-7-18-67(63)72)92(122)105-75(89(119)111-86)22-9-11-33-96/h4-8,13-14,16-21,23-24,27-32,36-37,50-52,57,61-62,70-71,75-83,86,102-104,115-116H,9-12,15,22,25-26,33-35,38-49,53-56,96H2,1-3H3,(H,100,117)(H,105,122)(H,106,123)(H,107,118)(H,108,120)(H,109,121)(H,110,124)(H,111,119)(H4,97,98,101)/t57-,61-,62-,70-,71-,75+,76+,77+,78+,79+,80-,81-,82-,83-,86+/m1/s1
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| InChIKey |
BYXGHJZXSWDEAC-KUFJZVQMSA-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