General Information of the Compound
| Compound ID |
CP0445693
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| Compound Name |
1-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propan-2-ol
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| Structure |
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| Formula |
C23H26F3N5O2S
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| Molecular Weight |
493.555
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| Canonical SMILES |
Cc1ncoc1-c1nnc(SCC(O)CN2CC[C@@]3(C[C@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
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| InChI |
InChI=1S/C23H26F3N5O2S/c1-14-19(33-13-27-14)20-28-29-21(30(20)2)34-11-17(32)10-31-8-7-22(12-31)9-18(22)15-3-5-16(6-4-15)23(24,25)26/h3-6,13,17-18,32H,7-12H2,1-2H3/t17?,18-,22+/m0/s1
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| InChIKey |
GNVATANRVUMZDM-RXJZEZJSSA-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