General Information of the Compound
Compound ID
CP0382608
Compound Name
tert-butyl 2-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]acetate
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Structure
Formula
C24H33N3O4
Molecular Weight
427.545
Canonical SMILES
CC(C)(C)OC(=O)CN1CCC(CNC(=O)c2c3OCCCn3c3ccccc23)CC1
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InChI
InChI=1S/C24H33N3O4/c1-24(2,3)31-20(28)16-26-12-9-17(10-13-26)15-25-22(29)21-18-7-4-5-8-19(18)27-11-6-14-30-23(21)27/h4-5,7-8,17H,6,9-16H2,1-3H3,(H,25,29)
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InChIKey
FKPXNPDXTUQVRM-UHFFFAOYSA-N
Physicochemical Property
logP
3.2073
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
72.8
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
31

"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: 53322003
ChEMBL ID
CHEMBL1632161
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: PT01307, 5-hydroxytryptamine receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 0.7586 nM
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