General Information of the Compound
| Compound ID |
CP0393836
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| Compound Name |
methyl 3-[(3R)-2,5-dioxo-8-[(2-phenylmethoxyacetyl)amino]-7-[2,4,5-trichloro-3-(dimethylamino)phenoxy]-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoate
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| Structure |
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| Formula |
C30H29Cl3N4O7
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| Molecular Weight |
663.942
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| Canonical SMILES |
COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cc(Cl)c(Cl)c(N(C)C)c3Cl)c(NC(=O)COCc3ccccc3)cc2NC1=O
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| InChI |
InChI=1S/C30H29Cl3N4O7/c1-37(2)28-26(32)18(31)12-23(27(28)33)44-22-11-17-20(36-30(41)19(35-29(17)40)9-10-25(39)42-3)13-21(22)34-24(38)15-43-14-16-7-5-4-6-8-16/h4-8,11-13,19H,9-10,14-15H2,1-3H3,(H,34,38)(H,35,40)(H,36,41)/t19-/m1/s1
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| InChIKey |
PITIBRHGTCSCNW-LJQANCHMSA-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