General Information of the Compound
| Compound ID |
CP0964194
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| Compound Name |
US9315463, 9
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| Formula |
C39H43ClN4O8S2
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| Molecular Weight |
795.38
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| Canonical SMILES |
COc1cc(NC(=O)CCN(C)[C@H]2CC[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
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| InChI |
InChI=1S/C39H43ClN4O8S2/c1-44(24-7-9-25(10-8-24)52-38(49)39(50,33-5-3-17-53-33)34-6-4-18-54-34)16-15-36(48)42-29-20-32(51-2)23(19-28(29)40)21-41-22-31(46)26-11-13-30(45)37-27(26)12-14-35(47)43-37/h3-6,11-14,17-20,24-25,31,41,45-46,50H,7-10,15-16,21-22H2,1-2H3,(H,42,48)(H,43,47)/t24-,25-,31-/m0/s1
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| InChIKey |
AHZPWGGWOSEDTP-WBXFWKJNSA-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: PT01494, Beta-2 adrenergic receptor
Protein ID: PT01266, Muscarinic acetylcholine receptor M3