General Information of the Compound
| Compound ID |
CP0544452
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| Compound Name |
N-[6-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]hexyl]-6-[1,1-dimethyl-3-[(1E,3E,5Z)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]isoindol-2-ium-2-yl]hexanamide
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| Structure |
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| Formula |
C47H66N9O2S+
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| Molecular Weight |
821.173
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| Canonical SMILES |
Cc1nc(N)sc1CCCN\C(N)=N\C(=O)NCCCCCCNC(=O)CCCCCN1\C(=C\C=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)c2ccccc2C1(C)C
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| InChI |
InChI=1S/C47H65N9O2S/c1-34-40(59-44(49)53-34)27-21-32-51-43(48)54-45(58)52-31-19-8-7-18-30-50-42(57)29-13-10-20-33-56-38(35-22-14-15-23-36(35)47(56,4)5)25-11-9-12-28-41-46(2,3)37-24-16-17-26-39(37)55(41)6/h9,11-12,14-17,22-26,28H,7-8,10,13,18-21,27,29-33H2,1-6H3,(H6-,48,49,50,51,52,53,54,57,58)/p+1
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| InChIKey |
SNONXYDRRUWHAM-UHFFFAOYSA-O
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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: PT01357, Histamine H2 receptor
Cell-based Assay