General Information of the Compound
| Compound ID |
CP0537550
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| Compound Name |
[(1R)-1-[(3S,6S,9S,12S,15S)-3-carbamoyl-9-(hydroxymethyl)-12-(1H-imidazol-5-ylmethyl)-19-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]-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 |
C39H56N11O13PS
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| Molecular Weight |
949.982
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)CN(CCC(=O)NCCc2c[nH]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/C39H56N11O13PS/c1-21(2)12-27-36(56)46-28(13-24-15-41-20-44-24)37(57)47-29(17-51)38(58)49-34(22(3)63-64(60,61)62)39(59)48-30(35(40)55)18-65-19-33(54)50(16-32(53)45-27)11-9-31(52)42-10-8-23-14-43-26-7-5-4-6-25(23)26/h4-7,14-15,20-22,27-30,34,43,51H,8-13,16-19H2,1-3H3,(H2,40,55)(H,41,44)(H,42,52)(H,45,53)(H,46,56)(H,47,57)(H,48,59)(H,49,58)(H2,60,61,62)/t22-,27+,28+,29+,30-,34+/m1/s1
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| InChIKey |
QECCEBUDDKKVOA-KQFQEUIISA-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