General Information of the Compound
| Compound ID |
CP0859841
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| Compound Name |
1-{2-[(3,4-Dichloro-benzyl)-(5-nitro-pyridin-2-yl)-amino]-ethyl}-3-[3-(1H-imidazol-4-yl)-propyl]-thiourea
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| Structure |
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| Formula |
C21H23Cl2N7O2S
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| Molecular Weight |
508.435
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| Canonical SMILES |
O=[N+]([O-])c1ccc(N(CC/N=C(\S)NCCCc2c[nH]cn2)Cc2ccc(Cl)c(Cl)c2)nc1
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| InChI |
InChI=1S/C21H23Cl2N7O2S/c22-18-5-3-15(10-19(18)23)13-29(20-6-4-17(12-27-20)30(31)32)9-8-26-21(33)25-7-1-2-16-11-24-14-28-16/h3-6,10-12,14H,1-2,7-9,13H2,(H,24,28)(H2,25,26,33)
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| InChIKey |
YKUBAORRJVYOOP-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: PT01505, Somatostatin receptor type 2
Protein ID: PT01398, Somatostatin receptor type 4