General Information of the Compound
Compound ID
CP0167140
Compound Name
CHEBI:681848
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Synonyms
(+-)-doxapram
1-Ethyl-4-(2-morpholinoethyl)-3,3-diphenyl-2-pyrrolidinone
1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one
1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one
2-Pyrrolidinone, 1-ethyl-4-(2-(4-morpholinyl)ethyl)-3,3-diphenyl-(9CI)
Docatone
Docatone (TN)
Dopram
Dopram (TN)
Doxapram
Doxapram (INN)
Doxapram HCL
Doxapram [USP:JAN]
Doxapram hydrochloride
Doxapramum
Doxapramum [INN-Latin]
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Structure
Formula
C24H30N2O2
Molecular Weight
378.516
Canonical SMILES
CCN1CC(CCN2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1
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InChI
InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3
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InChIKey
XFDJYSQDBULQSI-UHFFFAOYSA-N
CAS
309-29-5
Physicochemical Property
logP
3.1733
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
32.78
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
28

"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: 3156
SID: 15078242
ChEMBL ID
CHEMBL1754
DrugBank ID
DB00561
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: PT00817, Cytochrome P450 2D6
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4
 Cell Line Info 
Trichoplusia ni (Cabbage looper)  1
1
IC50 = 100 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Doxapram )
Drug Name Doxapram
Indication
Respiratory disease
Approved