General Information of the Compound
| Compound ID |
CP0438920
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| Compound Name |
(+/-)-2-(6-((1H-indazol-3-yl)methyl)-6-methoxy-5,7-dioxo-4-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-1,4-diazepin-1-yl)-N-isopropyl-N-(4-methoxyphenyl)acetamide
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| Structure |
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| Formula |
C31H33N5O5S
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| Molecular Weight |
587.702
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| Canonical SMILES |
COc1ccc(cc1)N(C(C)C)C(=O)CN1C=CN(Cc2cccs2)C(=O)C(Cc2n[nH]c3ccccc23)(OC)C1=O
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| InChI |
InChI=1S/C31H33N5O5S/c1-21(2)36(22-11-13-23(40-3)14-12-22)28(37)20-35-16-15-34(19-24-8-7-17-42-24)29(38)31(41-4,30(35)39)18-27-25-9-5-6-10-26(25)32-33-27/h5-17,21H,18-20H2,1-4H3,(H,32,33)
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| InChIKey |
YINXUGPZVQSKQV-UHFFFAOYSA-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