General Information of the Compound
| Compound ID |
CP0394541
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| Compound Name |
methyl 3-[(3R)-8-[[2-[(3,4-difluorophenyl)methoxy]acetyl]amino]-7-[3-(dimethylamino)phenoxy]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoate
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| Structure |
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| Formula |
C30H30F2N4O7
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| Molecular Weight |
596.587
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| Canonical SMILES |
COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccc(F)c(F)c3)cc2NC1=O
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| InChI |
InChI=1S/C30H30F2N4O7/c1-36(2)18-5-4-6-19(12-18)43-26-13-20-24(35-30(40)23(34-29(20)39)9-10-28(38)41-3)14-25(26)33-27(37)16-42-15-17-7-8-21(31)22(32)11-17/h4-8,11-14,23H,9-10,15-16H2,1-3H3,(H,33,37)(H,34,39)(H,35,40)/t23-/m1/s1
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| InChIKey |
JQMIMFOPQCDXLA-HSZRJFAPSA-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