General Information of the Compound
Compound ID
CP0401149
Compound Name
Luzindole,5-Methoxy
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Synonyms
5-methoxy-luzindole
5-methoxyluzindole
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Structure
Formula
C20H22N2O2
Molecular Weight
322.408
Canonical SMILES
COc1ccc2[nH]c(Cc3ccccc3)c(CCNC(C)=O)c2c1
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InChI
InChI=1S/C20H22N2O2/c1-14(23)21-11-10-17-18-13-16(24-2)8-9-19(18)22-20(17)12-15-6-4-3-5-7-15/h3-9,13,22H,10-12H2,1-2H3,(H,21,23)
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InChIKey
MUQOTEHRXIKHKR-UHFFFAOYSA-N
CAS
122853-28-5
Physicochemical Property
logP
3.4459
Rotatable Bonds
6
Heavy Atom Count
24
Polar Areas
54.12
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
24

"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).

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PubChem ID
CID: 129776
SID: 14850592
ChEMBL ID
CHEMBL339105
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01843, Melatonin receptor type 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  1
1
Ki = 32.7 nM
   TI
   LI
   LO
   TS
Protein ID: PT02174, Melatonin receptor type 1B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  1
1
Ki = 0.25 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 5-methoxy-luzindole )
Drug Name 5-methoxy-luzindole
Target(s)
Melatonin receptor type 1A (MTNR1A)
Agonist