General Information of the Compound
| Compound ID |
CP0398718
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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)-[5-chloro-2-(pyridin-2-ylmethoxy)phenyl]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 |
C45H64ClN10O13P
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| Molecular Weight |
1019.491
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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\c1cc(Cl)ccc1OCc1ccccn1)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/C45H64ClN10O13P/c1-28(2)20-35(52-45(63)38-13-11-18-56(38)30(4)58)42(60)51-36(43(61)53-37(25-57)44(62)54-40(41(47)59)29(3)69-70(64,65)66)22-34-24-48-27-55(34)17-9-5-6-10-19-68-50-23-31-21-32(46)14-15-39(31)67-26-33-12-7-8-16-49-33/h7-8,12,14-16,21,23-24,27-29,35-38,40,57H,5-6,9-11,13,17-20,22,25-26H2,1-4H3,(H2,47,59)(H,51,60)(H,52,63)(H,53,61)(H,54,62)(H2,64,65,66)/b50-23+/t29-,35+,36+,37+,38+,40+/m1/s1
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| InChIKey |
WXWYPJSPBYNUSZ-IRBCDZGCSA-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