General Information of the Compound
| Compound ID |
CP0411354
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| Compound Name |
(E)-N-[(4R,4aS,7R,7aR,12bS)-3-[4-(dimethylamino)phenyl]sulfonyl-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide;hydrochloride
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| Structure |
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| Formula |
C33H38ClN3O7S
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| Molecular Weight |
656.201
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| Canonical SMILES |
Cl.COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccc(cc1)N(C)C
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| InChI |
InChI=1S/C33H37N3O7S.ClH/c1-34(2)23-7-9-24(10-8-23)44(39,40)36-17-16-32-29-22-6-11-26(41-4)30(29)43-31(32)25(13-15-33(32,38)27(36)19-22)35(3)28(37)12-5-21-14-18-42-20-21;/h5-12,14,18,20,25,27,31,38H,13,15-17,19H2,1-4H3;1H/b12-5+;/t25-,27-,31+,32+,33-;/m1./s1
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| InChIKey |
JKHKBHOHBSHKJM-ONSBMKPESA-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: PT01200, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor
Protein ID: PT02001, Orexin/Hypocretin receptor type 1