General Information of the Compound
| Compound ID |
CP0543300
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| Compound Name |
1-[N'-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]carbamimidoyl]-3-benzylurea;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C18H21F6N7O5S
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| Molecular Weight |
561.465
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N\C(NCCCc1nnc(N)s1)=N/C(=O)NCc1ccccc1
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| InChI |
InChI=1S/C14H19N7OS.2C2HF3O2/c15-12(17-8-4-7-11-20-21-13(16)23-11)19-14(22)18-9-10-5-2-1-3-6-10;2*3-2(4,5)1(6)7/h1-3,5-6H,4,7-9H2,(H2,16,21)(H4,15,17,18,19,22);2*(H,6,7)
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| InChIKey |
JQNCPAZRLLSTTQ-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: PT01195, D(1A) dopamine receptor
Protein ID: PT01169, D(1B) dopamine receptor
Protein ID: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor
Protein ID: PT01161, D(4) dopamine receptor
Protein ID: PT02406, Histamine H2 receptor
Protein ID: PT01357, Histamine H2 receptor
Protein ID: PT01310, Muscarinic acetylcholine receptor M1
Protein ID: PT01198, Muscarinic acetylcholine receptor M2
Protein ID: PT01266, Muscarinic acetylcholine receptor M3
Protein ID: PT01156, Muscarinic acetylcholine receptor M4
Protein ID: PT01516, Muscarinic acetylcholine receptor M5