General Information of the Compound
| Compound ID |
CP0393776
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| Compound Name |
methyl 3-[(3S)-7-[3-(dimethylamino)phenoxy]-2,5-dioxo-8-[[2-[[4-(trifluoromethyl)phenyl]methoxy]acetyl]amino]-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoate
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| Structure |
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| Formula |
C31H31F3N4O7
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| Molecular Weight |
628.604
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| Canonical SMILES |
COC(=O)CC[C@@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccc(cc3)C(F)(F)F)cc2NC1=O
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| InChI |
InChI=1S/C31H31F3N4O7/c1-38(2)20-5-4-6-21(13-20)45-26-14-22-24(37-30(42)23(36-29(22)41)11-12-28(40)43-3)15-25(26)35-27(39)17-44-16-18-7-9-19(10-8-18)31(32,33)34/h4-10,13-15,23H,11-12,16-17H2,1-3H3,(H,35,39)(H,36,41)(H,37,42)/t23-/m0/s1
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| InChIKey |
RYZBUWPYJXKFMR-QHCPKHFHSA-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: PT03645, Nucleotide-binding oligomerization domain-containing protein 1
Protein ID: PT03970, Nucleotide-binding oligomerization domain-containing protein 2