General Information of the Compound
| Compound ID |
CP0377524
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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)-[2-[benzyl(methyl)amino]-1,3-thiazol-5-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 |
C44H66N11O12PS
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| Molecular Weight |
1004.118
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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\c1cnc(s1)N(C)Cc1ccccc1)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/C44H66N11O12PS/c1-28(2)20-34(50-43(62)37-16-13-18-55(37)30(4)57)40(59)49-35(41(60)51-36(26-56)42(61)52-38(39(45)58)29(3)67-68(63,64)65)21-32-22-46-27-54(32)17-11-6-7-12-19-66-48-24-33-23-47-44(69-33)53(5)25-31-14-9-8-10-15-31/h8-10,14-15,22-24,27-29,34-38,56H,6-7,11-13,16-21,25-26H2,1-5H3,(H2,45,58)(H,49,59)(H,50,62)(H,51,60)(H,52,61)(H2,63,64,65)/b48-24+/t29-,34+,35+,36+,37+,38+/m1/s1
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| InChIKey |
KSYUJQDWOGQQIP-NXWKYJJNSA-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