General Information of the Compound
| Compound ID |
CP0504883
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| Compound Name |
(2R)-N-[(2R)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N,2-dimethylbutanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C38H43Cl2F4N5O6
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| Molecular Weight |
812.689
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| Canonical SMILES |
OC(=O)C(F)(F)F.CN([C@H](Cc1ccccc1)C(=O)NCCN)C(=O)[C@](C)(CCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc21)c1ccc(Cl)c(Cl)c1
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| InChI |
InChI=1S/C36H42Cl2FN5O4.C2HF3O2/c1-35(25-9-11-28(37)29(38)22-25,33(46)42(2)31(32(45)41-17-16-40)21-24-7-5-4-6-8-24)13-18-44-19-14-36(15-20-44)27-23-26(39)10-12-30(27)43(3)34(47)48-36;3-2(4,5)1(6)7/h4-12,22-23,31H,13-21,40H2,1-3H3,(H,41,45);(H,6,7)/t31-,35-;/m1./s1
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| InChIKey |
XBLWQJLPPDULRX-CWOZATMYSA-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