General Information of the Compound
| Compound ID |
CP0575013
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| Compound Name |
methyl (2S)-2-[[(3S,6S,9S,17R,20S)-9-[[3-[2-(dimethylamino)ethoxy]benzoyl]amino]-6-(hydroxymethyl)-2,5,8,12-tetraoxo-3-[(1R)-1-phosphonooxyethyl]-16-oxa-1,4,7,13-tetrazabicyclo[15.3.0]icosane-20-carbonyl]amino]-4-methylpentanoate
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| Structure |
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| Formula |
C37H58N7O15P
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| Molecular Weight |
871.879
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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)c3cccc(OCCN(C)C)c3)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/C37H58N7O15P/c1-21(2)18-26(37(52)56-6)40-35(50)28-11-13-30-44(28)36(51)31(22(3)59-60(53,54)55)42-34(49)27(20-45)41-33(48)25(10-12-29(46)38-14-16-58-30)39-32(47)23-8-7-9-24(19-23)57-17-15-43(4)5/h7-9,19,21-22,25-28,30-31,45H,10-18,20H2,1-6H3,(H,38,46)(H,39,47)(H,40,50)(H,41,48)(H,42,49)(H2,53,54,55)/t22-,25+,26+,27+,28+,30-,31+/m1/s1
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| InChIKey |
CUZJQWWMSFSQQO-PIWOXJGESA-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