General Information of the Compound
| Compound ID |
CP0846862
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| Compound Name |
1N-{2-[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]ethyl}-2-hydroxy-(1R,2S,4aR,13bS,14aS)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquino[3,2 dihydrochloride
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| Structure |
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| Formula |
C42H54Cl2N6O4
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| Molecular Weight |
777.838
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| Canonical SMILES |
Cl.Cl.O=C(NCCNC(=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/C42H52N6O4.2ClH/c49-35-11-9-23-21-47-17-13-27-25-5-1-3-7-31(25)45-39(27)33(47)19-29(23)37(35)41(51)43-15-16-44-42(52)38-30-20-34-40-28(26-6-2-4-8-32(26)46-40)14-18-48(34)22-24(30)10-12-36(38)50;;/h1-8,23-24,29-30,33-38,45-46,49-50H,9-22H2,(H,43,51)(H,44,52);2*1H/t23-,24-,29-,30-,33-,34-,35-,36-,37+,38+;;/m0../s1
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| InChIKey |
HPVJWXIFHAABIZ-UOWCAZHNSA-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