General Information of the Compound
| Compound ID |
CP0372579
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| Compound Name |
4-[4-methyl-5-[3-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile
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| Structure |
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| Formula |
C27H28N6OS
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| Molecular Weight |
484.629
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| Canonical SMILES |
Cc1cc(no1)-c1ccc2CCN(CCCSc3nnc(-c4ccc(cc4)C#N)n3C)CCc2c1
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| InChI |
InChI=1S/C27H28N6OS/c1-19-16-25(31-34-19)24-9-8-21-10-13-33(14-11-23(21)17-24)12-3-15-35-27-30-29-26(32(27)2)22-6-4-20(18-28)5-7-22/h4-9,16-17H,3,10-15H2,1-2H3
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| InChIKey |
FEQJNVMOFHFOGP-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: PT00897, Potassium voltage-gated channel subfamily H member 2