General Information of the Compound
| Compound ID |
CP0701915
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| Compound Name |
Daclatasvir
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| Structure |
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| Formula |
C40H51N9O6
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| Molecular Weight |
753.905
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| Canonical SMILES |
COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
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| InChI |
InChI=1S/C40H51N9O6/c1-23(2)33(45-39(52)54-5)37(50)48-19-7-9-31(48)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-49(32)38(51)46-34(24(3)4)47-40(53)55-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,52)(H,46,51)(H,47,53)/t31-,32-,33-,34-/m0/s1
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| InChIKey |
PIQJYPZOKVMGBL-CUPIEXAXSA-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: PT00149, Nonstructural protein 5A