General Information of the Compound
| Compound ID |
CP0546844
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| Compound Name |
1-[N'-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]carbamimidoyl]-3-hexylurea;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C17H27F6N7O5S
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| Molecular Weight |
555.502
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CCCCCCNC(=O)\N=C(/N)NCCCc1nnc(N)s1
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| InChI |
InChI=1S/C13H25N7OS.2C2HF3O2/c1-2-3-4-5-8-17-13(21)18-11(14)16-9-6-7-10-19-20-12(15)22-10;2*3-2(4,5)1(6)7/h2-9H2,1H3,(H2,15,20)(H4,14,16,17,18,21);2*(H,6,7)
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| InChIKey |
XATIGWXDOZQAKL-UHFFFAOYSA-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: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor
Protein ID: PT02406, Histamine H2 receptor
Protein ID: PT01357, Histamine H2 receptor