General Information of the Compound
| Compound ID |
CP0128713
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| Compound Name |
2-[(3R)-4-(2-tert-butylsulfanyl-6-chloro-1H-benzimidazol-5-yl)-3-methylpiperazin-1-yl]ethanol
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| Structure |
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| Formula |
C18H27ClN4OS
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| Molecular Weight |
382.961
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| Canonical SMILES |
C[C@@H]1CN(CCO)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl
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| InChI |
InChI=1S/C18H27ClN4OS/c1-12-11-22(7-8-24)5-6-23(12)16-10-15-14(9-13(16)19)20-17(21-15)25-18(2,3)4/h9-10,12,24H,5-8,11H2,1-4H3,(H,20,21)/t12-/m1/s1
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| InChIKey |
PRUISXHHETXRED-GFCCVEGCSA-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: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor
Protein ID: PT01360, Nociceptin receptor
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2