General Information of the Compound
| Compound ID |
CP0452021
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| Compound Name |
N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide
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| Structure |
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| Formula |
C45H62N4O6S
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| Molecular Weight |
787.08
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| Canonical SMILES |
CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)Cc2cccc(CC(C)(C)NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)c2)ccc1O)C(C)C
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| InChI |
InChI=1S/C45H62N4O6S/c1-31(2)49(32(3)4)24-22-38(36-16-9-8-10-17-36)39-26-33(18-20-41(39)50)15-12-23-46-44(53)27-34-13-11-14-35(25-34)29-45(5,6)47-30-43(52)37-19-21-42(51)40(28-37)48-56(7,54)55/h8-11,13-14,16-21,25-26,28,31-32,38,43,47-48,50-52H,12,15,22-24,27,29-30H2,1-7H3,(H,46,53)/t38-,43+/m1/s1
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| InChIKey |
DNVDKAWXAWHRBJ-HIJQYJRJSA-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