General Information of the Compound
| Compound ID |
CP0879185
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| Compound Name |
1N-{4-[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]butyl}-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 |
C44H58Cl2N6O4
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| Molecular Weight |
805.892
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| Canonical SMILES |
Cl.Cl.O=C(NCCCCNC(=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/C44H56N6O4.2ClH/c51-37-13-11-25-23-49-19-15-29-27-7-1-3-9-33(27)47-41(29)35(49)21-31(25)39(37)43(53)45-17-5-6-18-46-44(54)40-32-22-36-42-30(28-8-2-4-10-34(28)48-42)16-20-50(36)24-26(32)12-14-38(40)52;;/h1-4,7-10,25-26,31-32,35-40,47-48,51-52H,5-6,11-24H2,(H,45,53)(H,46,54);2*1H/t25-,26-,31-,32-,35-,36-,37-,38-,39+,40+;;/m0../s1
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| InChIKey |
XNAQPOYMGPGYAL-TXKGIAEHSA-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