General Information of the Compound
| Compound ID |
CP0951342
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| Compound Name |
3-(4-((3aR,10bS)-3a-benzyl-5-(2-(phenylsulfonyl)ethyl)-4,5,6,10b-tetrahydro-3aH-benzo[e]oxazolo[4,5-c]azepin-2-yl)phenoxy)propyl 2-(2-(2-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)ethoxy)ethoxy)ethylcarbamate
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| Structure |
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| Formula |
C52H64N6O10S2
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| Molecular Weight |
997.25
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| Canonical SMILES |
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCNC(=O)OCCCOc1ccc(C2=N[C@]3(Cc4ccccc4)CN(CCS(=O)(=O)c4ccccc4)Cc4ccccc4[C@@H]3O2)cc1
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| InChI |
InChI=1S/C52H64N6O10S2/c59-46(19-10-9-18-45-47-44(36-69-45)55-50(60)56-47)53-24-29-64-31-32-65-30-25-54-51(61)67-28-11-27-66-41-22-20-39(21-23-41)49-57-52(34-38-12-3-1-4-13-38)37-58(26-33-70(62,63)42-15-5-2-6-16-42)35-40-14-7-8-17-43(40)48(52)68-49/h1-8,12-17,20-23,44-45,47-48H,9-11,18-19,24-37H2,(H,53,59)(H,54,61)(H2,55,56,60)/t44-,45-,47-,48-,52+/m0/s1
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| InChIKey |
OLHJJSQGFHKYRX-FFZNCTGJSA-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