General Information of the Compound
| Compound ID |
CP0896456
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| Compound Name |
(S)-2,4-dichloro-N-(4-(4-(2,6-diaminohexanoyl)piperazine-1-carbonyl)tetrahydro-2H-pyran-4-yl)-3-((2,4-dimethylquinolin-8-yloxy)methyl)benzenesulfonamide trifluoroacetate salt
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| Structure |
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| Formula |
C36H45Cl2F3N6O8S
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| Molecular Weight |
849.757
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| Canonical SMILES |
Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCCN)CC5)CCOCC4)c3Cl)c2n1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C34H44Cl2N6O6S.C2HF3O2/c1-22-20-23(2)39-31-24(22)6-5-8-28(31)48-21-25-26(35)9-10-29(30(25)36)49(45,46)40-34(11-18-47-19-12-34)33(44)42-16-14-41(15-17-42)32(43)27(38)7-3-4-13-37;3-2(4,5)1(6)7/h5-6,8-10,20,27,40H,3-4,7,11-19,21,37-38H2,1-2H3;(H,6,7)/t27-;/m0./s1
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| InChIKey |
BOGSDEWWCZKTRA-YCBFMBTMSA-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