General Information of the Compound
| Compound ID |
CP0897024
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| Compound Name |
1N-{5-[2-hydroxy-(1R,2S,4aR,13bS,14aS)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquino[3,2-a]b-carbolin-1-ylcarboxamido]pentyl}-2-hydroxy-(1R,2S,4aR,13bS,14aS)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquino[3, dihydrochloride
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| Structure |
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| Formula |
C45H60Cl2N6O4
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| Molecular Weight |
819.919
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| Canonical SMILES |
Cl.Cl.O=C(NCCCCCNC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
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| InChI |
InChI=1S/C45H58N6O4.2ClH/c52-38-14-12-26-24-50-20-16-30-28-8-2-4-10-34(28)48-42(30)36(50)22-32(26)40(38)44(54)46-18-6-1-7-19-47-45(55)41-33-23-37-43-31(29-9-3-5-11-35(29)49-43)17-21-51(37)25-27(33)13-15-39(41)53;;/h2-5,8-11,26-27,32-33,36-41,48-49,52-53H,1,6-7,12-25H2,(H,46,54)(H,47,55);2*1H/t26-,27-,32-,33-,36-,37-,38-,39-,40+,41+;;/m0../s1
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| InChIKey |
GAYUDEGFIKGNPK-NELWTHHNSA-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: PT01650, Alpha-2A adrenergic receptor
Protein ID: PT02026, Alpha-2B adrenergic receptor