General Information of the Compound
| Compound ID |
CP0399632
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| Compound Name |
(2S)-2-(4-chloro-2-nitroanilino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
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| Structure |
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| Formula |
C33H42ClN7O5
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| Molecular Weight |
652.196
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| Canonical SMILES |
[O-][N+](=O)c1cc(Cl)ccc1N[C@@H](CC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCC(CC1)N1CCCCC1
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| InChI |
InChI=1S/C33H42ClN7O5/c34-24-8-9-28(30(20-24)41(45)46)35-29(32(43)39-18-10-25(11-19-39)37-14-4-1-5-15-37)21-31(42)38-16-12-26(13-17-38)40-22-23-6-2-3-7-27(23)36-33(40)44/h2-3,6-9,20,25-26,29,35H,1,4-5,10-19,21-22H2,(H,36,44)/t29-/m0/s1
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| InChIKey |
GPCYKDRGWZBQPR-LJAQVGFWSA-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