General Information of the Compound
| Compound ID |
CP0461579
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| Compound Name |
1-[2-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-4-carbonitrile
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| Structure |
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| Formula |
C36H42N6OS
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| Molecular Weight |
606.84
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| Canonical SMILES |
CC(C)(C)CN1CCC2(CN(c3c2c(ccc3O)C#N)c2ccccc2Nc2nnc(s2)-c2ccc(cc2)C(C)(C)C)CC1
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| InChI |
InChI=1S/C36H42N6OS/c1-34(2,3)22-41-19-17-36(18-20-41)23-42(31-29(43)16-13-25(21-37)30(31)36)28-10-8-7-9-27(28)38-33-40-39-32(44-33)24-11-14-26(15-12-24)35(4,5)6/h7-16,43H,17-20,22-23H2,1-6H3,(H,38,40)
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| InChIKey |
PFXQKDDRXQXILN-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