General Information of the Compound
| Compound ID |
CP0953793
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| Compound Name |
methyl N-[(1S)-1-[(8S)-8-[5-[4-[4-[2-[(3S,6R,9aS)-6-(dimethylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carbonyl]-2-methyl-propyl]carbamate
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| Formula |
C42H52N8O6
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| Molecular Weight |
764.928
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| Canonical SMILES |
COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC[C@@H]7CCC[C@@H](N(C)C)C(=O)N76)[nH]5)cc4)cc3)[nH]1)OCCO2)C(C)C
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| InChI |
InChI=1S/C42H52N8O6/c1-25(2)36(47-41(53)54-5)40(52)49-24-42(55-19-20-56-42)21-35(49)38-44-23-32(46-38)29-15-11-27(12-16-29)26-9-13-28(14-10-26)31-22-43-37(45-31)33-18-17-30-7-6-8-34(48(3)4)39(51)50(30)33/h9-16,22-23,25,30,33-36H,6-8,17-21,24H2,1-5H3,(H,43,45)(H,44,46)(H,47,53)/t30-,33-,34+,35-,36-/m0/s1
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| InChIKey |
QDQIKOGMHYKXFS-BYXMDVHJSA-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