General Information of the Compound
| Compound ID |
CP0127264
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| Compound Name |
US8551978, I-94
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| Structure |
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| Formula |
C52H58N6O8
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| Molecular Weight |
895.07
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| Canonical SMILES |
COc1ccc(CC(C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1CC(=O)NCc1ccc(cc1)N(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
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| InChI |
InChI=1S/C52H58N6O8/c1-34(53-33-46(60)42-18-20-45(59)51-43(42)19-22-48(61)56-51)29-36-15-21-47(65-3)38(30-36)31-49(62)54-32-35-13-16-39(17-14-35)57(2)50(63)25-28-58-26-23-40(24-27-58)66-52(64)55-44-12-8-7-11-41(44)37-9-5-4-6-10-37/h4-22,30,34,40,46,53,59-60H,23-29,31-33H2,1-3H3,(H,54,62)(H,55,64)(H,56,61)/t34?,46-/m0/s1
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| InChIKey |
FVDWCPLRNMZSNA-LYMXURKRSA-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