General Information of the Compound
| Compound ID |
CP0545993
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| Compound Name |
4-[3-[2-(dimethylamino)ethoxy]-5-[[(3S,6S,9S,17R,20S)-6-(hydroxymethyl)-20-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-2,5,8,12-tetraoxo-3-[(1R)-1-phosphonooxyethyl]-16-oxa-1,4,7,13-tetrazabicyclo[15.3.0]icosan-9-yl]carbamoyl]phenyl]benzoic acid
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| Structure |
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| Formula |
C44H62N7O17P
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| Molecular Weight |
991.986
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| Canonical SMILES |
COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CC[C@H]2OCCNC(=O)CC[C@H](NC(=O)c3cc(OCCN(C)C)cc(c3)-c3ccc(cc3)C(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)OP(O)(O)=O)C(=O)N12
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| InChI |
InChI=1S/C44H62N7O17P/c1-24(2)19-32(44(61)65-6)47-41(57)34-12-14-36-51(34)42(58)37(25(3)68-69(62,63)64)49-40(56)33(23-52)48-39(55)31(11-13-35(53)45-15-17-67-36)46-38(54)29-20-28(21-30(22-29)66-18-16-50(4)5)26-7-9-27(10-8-26)43(59)60/h7-10,20-22,24-25,31-34,36-37,52H,11-19,23H2,1-6H3,(H,45,53)(H,46,54)(H,47,57)(H,48,55)(H,49,56)(H,59,60)(H2,62,63,64)/t25-,31+,32+,33+,34+,36-,37+/m1/s1
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| InChIKey |
YSWRUCSWHFLYKP-YBHQZPAMSA-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