General Information of the Compound
| Compound ID |
CP0090724
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| Compound Name |
US8551978, I-89
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| Structure |
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| Formula |
C52H58N6O7
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| Molecular Weight |
879.071
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| Canonical SMILES |
C[C@@H](Cc1ccc(CCNC(=O)Cc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
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| InChI |
InChI=1S/C52H58N6O7/c1-35(54-34-47(60)43-20-22-46(59)51-44(43)21-23-48(61)56-51)32-37-14-12-36(13-15-37)24-28-53-49(62)33-38-16-18-40(19-17-38)57(2)50(63)27-31-58-29-25-41(26-30-58)65-52(64)55-45-11-7-6-10-42(45)39-8-4-3-5-9-39/h3-23,35,41,47,54,59-60H,24-34H2,1-2H3,(H,53,62)(H,55,64)(H,56,61)/t35-,47-/m0/s1
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| InChIKey |
JVRDCTUOXNGKAJ-XEWCOGJJSA-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