General Information of the Compound
| Compound ID |
CP0892092
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| Compound Name |
(S)-N-(4-(4-(2-amino-5-(dimethylamino)pentanoyl)piperazine-1-carbonyl)tetrahydro-2H-pyran-4-yl)-2,4-dichloro-3-((2,4-dimethylquinolin-8-yloxy)methyl)benzenesulfonamide trifluoroacetate salt
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| Structure |
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| Formula |
C37H47Cl2F3N6O8S
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| Molecular Weight |
863.784
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| Canonical SMILES |
Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCN(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C35H46Cl2N6O6S.C2HF3O2/c1-23-21-24(2)39-32-25(23)7-5-9-29(32)49-22-26-27(36)10-11-30(31(26)37)50(46,47)40-35(12-19-48-20-13-35)34(45)43-17-15-42(16-18-43)33(44)28(38)8-6-14-41(3)4;3-2(4,5)1(6)7/h5,7,9-11,21,28,40H,6,8,12-20,22,38H2,1-4H3;(H,6,7)/t28-;/m0./s1
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| InChIKey |
UMACIFRMSHJBID-JCOPYZAKSA-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: PT01032, B1 bradykinin receptor
Protein ID: PT02392, B2 bradykinin receptor