General Information of the Compound
| Compound ID |
CP0565912
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| Compound Name |
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[6-[(E)-[1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrol-2-yl]methylideneamino]oxyhexyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
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| Structure |
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| Formula |
C45H63N12O12PS
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| Molecular Weight |
1027.112
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1cncn1CCCCCCO\N=C\c1cccn1-c1nccc(n1)-c1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)OP(O)(O)=O)C(N)=O
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| InChI |
InChI=1S/C45H63N12O12PS/c1-28(2)22-34(51-44(64)37-13-10-18-56(37)30(4)59)41(61)50-35(42(62)52-36(26-58)43(63)54-39(40(46)60)29(3)69-70(65,66)67)23-32-24-47-27-55(32)17-7-5-6-8-20-68-49-25-31-12-9-19-57(31)45-48-16-15-33(53-45)38-14-11-21-71-38/h9,11-12,14-16,19,21,24-25,27-29,34-37,39,58H,5-8,10,13,17-18,20,22-23,26H2,1-4H3,(H2,46,60)(H,50,61)(H,51,64)(H,52,62)(H,54,63)(H2,65,66,67)/b49-25+/t29-,34+,35+,36+,37+,39+/m1/s1
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| InChIKey |
RZLIRASVOYQCEI-VPGGRGEMSA-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