General Information of the Compound
| Compound ID |
CP0545461
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| Compound Name |
1-[N'-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]carbamimidoyl]-3-(2-methyl-5-phenylpentyl)urea;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C23H31F6N7O5S
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| Molecular Weight |
631.6
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC(CCCc1ccccc1)CNC(=O)\N=C(/N)NCCCc1nnc(N)s1
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| InChI |
InChI=1S/C19H29N7OS.2C2HF3O2/c1-14(7-5-10-15-8-3-2-4-9-15)13-23-19(27)24-17(20)22-12-6-11-16-25-26-18(21)28-16;2*3-2(4,5)1(6)7/h2-4,8-9,14H,5-7,10-13H2,1H3,(H2,21,26)(H4,20,22,23,24,27);2*(H,6,7)
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| InChIKey |
RMUCLANWKRJBIV-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: PT01357, Histamine H2 receptor