General Information of the Compound
| Compound ID |
CP0545099
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| Compound Name |
1-[N'-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]carbamimidoyl]-3-[6-[[N'-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]carbamimidoyl]carbamoylamino]hexyl]urea;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C28H40F12N14O10S2
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| Molecular Weight |
1024.826
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N\C(NCCCc1nnc(N)s1)=N/C(=O)NCCCCCCNC(=O)\N=C(/N)NCCCc1nnc(N)s1
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| InChI |
InChI=1S/C20H36N14O2S2.4C2HF3O2/c21-15(25-11-5-7-13-31-33-17(23)37-13)29-19(35)27-9-3-1-2-4-10-28-20(36)30-16(22)26-12-6-8-14-32-34-18(24)38-14;4*3-2(4,5)1(6)7/h1-12H2,(H2,23,33)(H2,24,34)(H4,21,25,27,29,35)(H4,22,26,28,30,36);4*(H,6,7)
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| InChIKey |
LWJGSJNOFIWGGP-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