General Information of the Compound
| Compound ID |
CP0379000
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| Compound Name |
3-[3-[3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole
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| Structure |
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| Formula |
C27H31N5O2S
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| Molecular Weight |
489.645
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| Canonical SMILES |
COc1ccc(cc1)-c1nnc(SCCCN2CCc3ccc(cc3CC2)-c2cc(C)on2)n1C
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| InChI |
InChI=1S/C27H31N5O2S/c1-19-17-25(30-34-19)23-6-5-20-11-14-32(15-12-22(20)18-23)13-4-16-35-27-29-28-26(31(27)2)21-7-9-24(33-3)10-8-21/h5-10,17-18H,4,11-16H2,1-3H3
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| InChIKey |
HMXWHDMFAKYACA-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