General Information of the Compound
| Compound ID |
CP0639436
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| Compound Name |
1-ethyl-3,3,5-trimethyl-7-(3-{[2-(7-oxo-7H-thieno[2,3-c]pyridin-6-yl)ethyl]pyridin-4-ylmethylamino}propoxy)-1,5-dihydrobenzo[b][1,4]diazepine-2,4-dione
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| Structure |
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| Formula |
C32H37N5O4S
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| Molecular Weight |
587.746
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| Canonical SMILES |
CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccsc4c3=O)Cc3ccncc3)ccc21
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| InChI |
InChI=1S/C32H37N5O4S/c1-5-37-26-8-7-25(21-27(26)34(4)30(39)32(2,3)31(37)40)41-19-6-15-35(22-23-9-13-33-14-10-23)17-18-36-16-11-24-12-20-42-28(24)29(36)38/h7-14,16,20-21H,5-6,15,17-19,22H2,1-4H3
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| InChIKey |
FBMPLKHXFQTJNM-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