General Information of the Compound
| Compound ID |
CP0490852
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| Compound Name |
4-{2-[(adamantane-1-carbonyl)-amino]-5,7,7,10,10-pentamethyl-7,8,9,10-tetrahydro-5H-5,13-diaza-benzo[4,5]cyclohepta[1,2-b]naphthalen-12-yl}-benzoic acid
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| Structure |
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| Formula |
C40H45N3O3
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| Molecular Weight |
615.818
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| Canonical SMILES |
CN1c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2N=C(c2ccc(cc2)C(O)=O)c2cc3c(cc12)C(C)(C)CCC3(C)C
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| InChI |
InChI=1S/C40H45N3O3/c1-38(2)12-13-39(3,4)31-19-34-29(18-30(31)38)35(26-6-8-27(9-7-26)36(44)45)42-32-17-28(10-11-33(32)43(34)5)41-37(46)40-20-23-14-24(21-40)16-25(15-23)22-40/h6-11,17-19,23-25H,12-16,20-22H2,1-5H3,(H,41,46)(H,44,45)
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| InChIKey |
NZZKAWXHZHZEFK-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