General Information of the Compound
| Compound ID |
CP0471128
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| Compound Name |
(2S)-N-[(2S)-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)-2-methylbutanamide;hydrochloride
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| Structure |
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| Formula |
C35H41Cl3FN5O4
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| Molecular Weight |
721.101
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| Canonical SMILES |
Cl.CN1C(=O)OC2(CCN(CC[C@](C)(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc12
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| InChI |
InChI=1S/C35H40Cl2FN5O4.ClH/c1-34(24-8-10-27(36)28(37)21-24,32(45)41-29(31(44)40-16-15-39)20-23-6-4-3-5-7-23)12-17-43-18-13-35(14-19-43)26-22-25(38)9-11-30(26)42(2)33(46)47-35;/h3-11,21-22,29H,12-20,39H2,1-2H3,(H,40,44)(H,41,45);1H/t29-,34-;/m0./s1
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| InChIKey |
DTQUQQKXRLIXAV-OJYUPXFASA-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