General Information of the Compound
| Compound ID |
CP0546843
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| Compound Name |
1-[N'-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]carbamimidoyl]-3-[2-methyl-3-(4-methylphenyl)propyl]urea;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C22H29F6N7O5S
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| Molecular Weight |
617.573
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC(CNC(=O)\N=C(/N)NCCCc1nnc(N)s1)Cc1ccc(C)cc1
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| InChI |
InChI=1S/C18H27N7OS.2C2HF3O2/c1-12-5-7-14(8-6-12)10-13(2)11-22-18(26)23-16(19)21-9-3-4-15-24-25-17(20)27-15;2*3-2(4,5)1(6)7/h5-8,13H,3-4,9-11H2,1-2H3,(H2,20,25)(H4,19,21,22,23,26);2*(H,6,7)
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| InChIKey |
WSLRCNVNYUERND-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