General Information of the Compound
| Compound ID |
CP0452818
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| Compound Name |
(2R)-N-[(1S)-2-(2-aminoethylamino)-2-oxo-1-phenylethyl]-2-(3,4-dichlorophenyl)-5-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-methylpentanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C37H41Cl2F4N5O6
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| Molecular Weight |
798.662
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| Canonical SMILES |
OC(=O)C(F)(F)F.CN1C(=O)OC2(CCN(CCC[C@@](C)(C(=O)N[C@H](C(=O)NCCN)c3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc12
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| InChI |
InChI=1S/C35H40Cl2FN5O4.C2HF3O2/c1-34(24-9-11-27(36)28(37)21-24,32(45)41-30(31(44)40-17-16-39)23-7-4-3-5-8-23)13-6-18-43-19-14-35(15-20-43)26-22-25(38)10-12-29(26)42(2)33(46)47-35;3-2(4,5)1(6)7/h3-5,7-12,21-22,30H,6,13-20,39H2,1-2H3,(H,40,44)(H,41,45);(H,6,7)/t30-,34+;/m0./s1
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| InChIKey |
ILNKXLDEGWOZEM-JYMGWXSCSA-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