General Information of the Compound
| Compound ID |
CP0460996
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| Compound Name |
N-[4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butyl]-1-benzothiophene-2-carboxamide
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| Structure |
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| Formula |
C32H32ClN3OS
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| Molecular Weight |
542.148
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| Canonical SMILES |
Clc1ccc2c(CCc3cccnc3C2=C2CCN(CCCCNC(=O)c3cc4ccccc4s3)CC2)c1
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| InChI |
InChI=1S/C32H32ClN3OS/c33-26-11-12-27-24(20-26)10-9-23-7-5-16-34-31(23)30(27)22-13-18-36(19-14-22)17-4-3-15-35-32(37)29-21-25-6-1-2-8-28(25)38-29/h1-2,5-8,11-12,16,20-21H,3-4,9-10,13-15,17-19H2,(H,35,37)
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| InChIKey |
WZTRJNUHJASJJE-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