General Information of the Compound
| Compound ID |
CP0085916
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| Compound Name |
[(1R)-1-[(3S,6S,9S,12S,15S)-19-[6-[2-(1-acetylindol-3-yl)ethylamino]-6-oxohexyl]-3-carbamoyl-9-(hydroxymethyl)-12-(1H-imidazol-5-ylmethyl)-15-(2-methylpropyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclohenicos-6-yl]ethyl] dihydrogen phosphate
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| Structure |
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| Formula |
C44H64N11O14PS
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| Molecular Weight |
1034.1
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)CN(CCCCCC(=O)NCCc2cn(C(C)=O)c3ccccc23)C(=O)CSC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)[C@@H](C)OP(O)(O)=O)C(N)=O
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| InChI |
InChI=1S/C44H64N11O14PS/c1-25(2)16-31-41(62)50-32(17-29-18-46-24-48-29)42(63)51-33(21-56)43(64)53-39(26(3)69-70(66,67)68)44(65)52-34(40(45)61)22-71-23-38(60)54(20-37(59)49-31)15-9-5-6-12-36(58)47-14-13-28-19-55(27(4)57)35-11-8-7-10-30(28)35/h7-8,10-11,18-19,24-26,31-34,39,56H,5-6,9,12-17,20-23H2,1-4H3,(H2,45,61)(H,46,48)(H,47,58)(H,49,59)(H,50,62)(H,51,63)(H,52,65)(H,53,64)(H2,66,67,68)/t26-,31+,32+,33+,34-,39+/m1/s1
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| InChIKey |
OORPAHIABJKOQZ-QMBSKNLRSA-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