General Information of the Compound
| Compound ID |
CP0579321
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| Compound Name |
(2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C50H59Cl2N7O8S
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| Molecular Weight |
989.036
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| Canonical SMILES |
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOc2ccc(cc2CNC(=O)Cc2ccc(Cl)c(Cl)c2)-c2cn3CCCc3n2)C(C)(C)C)cc1
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| InChI |
InChI=1S/C50H59Cl2N7O8S/c1-31-46(68-30-55-31)34-10-7-32(8-11-34)26-54-48(63)41-25-37(60)28-59(41)49(64)47(50(2,3)4)57-44(61)15-17-65-18-19-66-20-21-67-42-14-12-35(40-29-58-16-5-6-43(58)56-40)24-36(42)27-53-45(62)23-33-9-13-38(51)39(52)22-33/h7-14,22,24,29-30,37,41,47,60H,5-6,15-21,23,25-28H2,1-4H3,(H,53,62)(H,54,63)(H,57,61)/t37-,41+,47-/m1/s1
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| InChIKey |
KUOHKJIOVPXKOP-AWWHSMTCSA-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