General Information of the Compound
| Compound ID |
CP0513593
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| Compound Name |
N-[(3R)-7-[3-(dimethylamino)phenoxy]-3-[3-(4-fluoropiperidin-1-yl)-3-oxopropyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-8-yl]-2-[[4-(trifluoromethyl)phenyl]methoxy]acetamide
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| Structure |
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| Formula |
C35H37F4N5O6
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| Molecular Weight |
699.702
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| Canonical SMILES |
CN(C)c1cccc(Oc2cc3c(NC(=O)[C@@H](CCC(=O)N4CCC(F)CC4)NC3=O)cc2NC(=O)COCc2ccc(cc2)C(F)(F)F)c1
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| InChI |
InChI=1S/C35H37F4N5O6/c1-43(2)24-4-3-5-25(16-24)50-30-17-26-28(18-29(30)40-31(45)20-49-19-21-6-8-22(9-7-21)35(37,38)39)42-34(48)27(41-33(26)47)10-11-32(46)44-14-12-23(36)13-15-44/h3-9,16-18,23,27H,10-15,19-20H2,1-2H3,(H,40,45)(H,41,47)(H,42,48)/t27-/m1/s1
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| InChIKey |
WQSZXQCNJGOWQU-HHHXNRCGSA-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