General Information of the Compound
| Compound ID |
CP0400721
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| Compound Name |
(2R)-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(2R)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-2-methylbutanamide
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| Structure |
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| Formula |
C35H39Cl2FN4O5
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| Molecular Weight |
685.624
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| Canonical SMILES |
CN1C(=O)OC2(CCN(CC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCO)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc12
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| InChI |
InChI=1S/C35H39Cl2FN4O5/c1-34(24-8-10-27(36)28(37)21-24,32(45)40-29(31(44)39-15-19-43)20-23-6-4-3-5-7-23)12-16-42-17-13-35(14-18-42)26-22-25(38)9-11-30(26)41(2)33(46)47-35/h3-11,21-22,29,43H,12-20H2,1-2H3,(H,39,44)(H,40,45)/t29-,34-/m1/s1
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| InChIKey |
GXKBHFYZTAQYCX-ANHUGMMASA-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
Protein ID: PT01199, Neuromedin-K receptor
Protein ID: PT01410, Substance-P receptor