General Information of the Compound
| Compound ID |
CP0853656
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| Compound Name |
[1-(3-{2-[3-(3,4-Dichloro-phenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]oct-8-yl]-ethylcarbamoyl}-propyl)-11,11-dimethyl-2,3,4,11-tetrahydro-1H-naphtho[2,3-g]quinolin-9-ylidene]-dimethyl-ammonium perchlorate
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| Structure |
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| Formula |
C42H51Cl3N4O7
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| Molecular Weight |
830.25
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| Canonical SMILES |
COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2CCNC(=O)CCCN1CCCc2cc3c(cc21)C(C)(C)C1=CC(=[N+](C)C)C=CC1=C3.[O-][Cl+3]([O-])([O-])[O-]
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| InChI |
InChI=1S/C42H50Cl2N4O3.ClHO4/c1-42(2)33-24-30(46(3)4)12-10-27(33)20-29-21-28-8-6-17-47(38(28)25-34(29)42)18-7-9-39(49)45-16-19-48-31-13-15-37(48)40(41(50)51-5)32(23-31)26-11-14-35(43)36(44)22-26;2-1(3,4)5/h10-12,14,20-22,24-25,31-32,37,40H,6-9,13,15-19,23H2,1-5H3;(H,2,3,4,5)/t31?,32-,37?,40+;/m1./s1
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| InChIKey |
OOXDSSIGOMBXFF-WKIMUTGTSA-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: PT00884, Sodium-dependent dopamine transporter
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Protein ID: PT00871, Sodium-dependent serotonin transporter