General Information of the Compound
| Compound ID |
CP0410026
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| Compound Name |
(2S)-N-[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-2-(3,4-dichlorophenyl)-5-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methylpentanamide;hydrochloride
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| Structure |
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| Formula |
C36H43Cl3FN5O4
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| Molecular Weight |
735.128
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| Canonical SMILES |
Cl.CN([C@@H](Cc1ccccc1)C(=O)NCCN)C(=O)[C@@H](CCCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc21)c1ccc(Cl)c(Cl)c1
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| InChI |
InChI=1S/C36H42Cl2FN5O4.ClH/c1-42(32(33(45)41-17-16-40)21-24-7-4-3-5-8-24)34(46)27(25-10-12-29(37)30(38)22-25)9-6-18-44-19-14-36(15-20-44)28-23-26(39)11-13-31(28)43(2)35(47)48-36;/h3-5,7-8,10-13,22-23,27,32H,6,9,14-21,40H2,1-2H3,(H,41,45);1H/t27-,32-;/m0./s1
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| InChIKey |
ZXYZSJNZXHJXGN-FHOPPDQQSA-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