General Information of the Compound
| Compound ID |
CP0394809
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| Compound Name |
1-(4-fluorophenyl)-3-[(2S,3R)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxidanylidene-5-[(2S)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea
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| Structure |
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| Formula |
C36H39FN4O5
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| Molecular Weight |
626.729
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| Canonical SMILES |
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)Nc3ccc(F)cc3)cccc2C1=O
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| InChI |
InChI=1S/C36H39FN4O5/c1-24-20-41(25(2)23-42)35(43)31-10-7-11-32(39-36(44)38-28-16-14-27(37)15-17-28)34(31)46-33(24)22-40(3)21-26-12-18-30(19-13-26)45-29-8-5-4-6-9-29/h4-19,24-25,33,42H,20-23H2,1-3H3,(H2,38,39,44)/t24-,25+,33-/m1/s1
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| InChIKey |
SCAUOYDVVUBTHZ-RNDKRWLGSA-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: PT06109, Geminin
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT06172, Mothers against decapentaplegic homolog 3