General Information of the Compound
| Compound ID |
CP0452815
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| Compound Name |
(2R)-N-[(1S)-2-(2-aminoethylamino)-2-oxo-1-phenylethyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methylbutanamide;hydrochloride
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| Structure |
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| Formula |
C34H39Cl3FN5O4
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| Molecular Weight |
707.074
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| Canonical SMILES |
Cl.CN([C@H](C(=O)NCCN)c1ccccc1)C(=O)[C@H](CCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc21)c1ccc(Cl)c(Cl)c1
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| InChI |
InChI=1S/C34H38Cl2FN5O4.ClH/c1-40-29-11-9-24(37)21-26(29)34(46-33(40)45)13-18-42(19-14-34)17-12-25(23-8-10-27(35)28(36)20-23)32(44)41(2)30(31(43)39-16-15-38)22-6-4-3-5-7-22;/h3-11,20-21,25,30H,12-19,38H2,1-2H3,(H,39,43);1H/t25-,30+;/m1./s1
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| InChIKey |
MAPIZDJAOZBEQV-ASBGCZSISA-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