General Information of the Compound
| Compound ID |
CP0402685
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| Compound Name |
US9233108, 10
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| Formula |
C41H47ClN4O9S2
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| Molecular Weight |
839.433
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| Canonical SMILES |
COc1cc(OCC(=O)N(C)CCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
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| InChI |
InChI=1S/C41H47ClN4O9S2/c1-45(26-8-10-27(11-9-26)55-40(51)41(52,35-6-4-18-56-35)36-7-5-19-57-36)16-17-46(2)38(50)24-54-34-21-33(53-3)25(20-30(34)42)22-43-23-32(48)28-12-14-31(47)39-29(28)13-15-37(49)44-39/h4-7,12-15,18-21,26-27,32,43,47-48,52H,8-11,16-17,22-24H2,1-3H3,(H,44,49)/t26-,27-,32-/m0/s1
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| InChIKey |
VLFQTZCSVOQNQS-IUEKTVKYSA-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