General Information of the Compound
| Compound ID |
CP0914202
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| Compound Name |
1N-{6-[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]hexyl}-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 |
C46H62Cl2N6O4
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| Molecular Weight |
833.946
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| Canonical SMILES |
Cl.Cl.O=C(NCCCCCCNC(=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/C46H60N6O4.2ClH/c53-39-15-13-27-25-51-21-17-31-29-9-3-5-11-35(29)49-43(31)37(51)23-33(27)41(39)45(55)47-19-7-1-2-8-20-48-46(56)42-34-24-38-44-32(30-10-4-6-12-36(30)50-44)18-22-52(38)26-28(34)14-16-40(42)54;;/h3-6,9-12,27-28,33-34,37-42,49-50,53-54H,1-2,7-8,13-26H2,(H,47,55)(H,48,56);2*1H/t27-,28-,33-,34-,37-,38-,39-,40-,41+,42+;;/m0../s1
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| InChIKey |
FINQAEJECBNFFO-XOGRGXSHSA-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