General Information of the Compound
| Compound ID |
CP0465063
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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-[(Z)-(2-fluoro-6-phenoxyphenyl)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 |
C45H63FN9O13P
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| Molecular Weight |
988.021
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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/c1c(F)cccc1Oc1ccccc1)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/C45H63FN9O13P/c1-28(2)22-35(51-45(62)38-17-13-20-55(38)30(4)57)42(59)50-36(43(60)52-37(26-56)44(61)53-40(41(47)58)29(3)68-69(63,64)65)23-31-24-48-27-54(31)19-10-5-6-11-21-66-49-25-33-34(46)16-12-18-39(33)67-32-14-8-7-9-15-32/h7-9,12,14-16,18,24-25,27-29,35-38,40,56H,5-6,10-11,13,17,19-23,26H2,1-4H3,(H2,47,58)(H,50,59)(H,51,62)(H,52,60)(H,53,61)(H2,63,64,65)/b49-25-/t29-,35+,36+,37+,38+,40+/m1/s1
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| InChIKey |
ACUJSWPHFSMCON-KITDGBJQSA-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