General Information of the Compound
Compound ID
CP0001189
Compound Name
2-(N-tert-Butylamino)-3'-chloro-4'-methylpropiophenone
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Structure
Formula
C14H20ClNO
Molecular Weight
253.773
Canonical SMILES
CC(NC(C)(C)C)C(=O)c1ccc(C)c(Cl)c1
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InChI
InChI=1S/C14H20ClNO/c1-9-6-7-11(8-12(9)15)13(17)10(2)16-14(3,4)5/h6-8,10,16H,1-5H3
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InChIKey
ABPSWEJOHYDZDP-UHFFFAOYSA-N
Physicochemical Property
logP
3.60772
Rotatable Bonds
3
Heavy Atom Count
17
Polar Areas
29.1
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
17

"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: 44542510
SID: 87224178
ChEMBL ID
CHEMBL565844
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: PT00884, Sodium-dependent dopamine transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  3
1
IC50 = 410 nM
   TI
   LI
   LO
   TS
2
IC50 = 650 nM
   TI
   LI
   LO
   TS
3
Ki = 1150 nM
   TI
   LI
   LO
   TS
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  3
1
IC50 = 900 nM
   TI
   LI
   LO
   TS
2
IC50 = 2040 nM
   TI
   LI
   LO
   TS
3
Ki = 5100 nM
   TI
   LI
   LO
   TS
Protein ID: PT00871, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  3
1
IC50 = 400 nM
   TI
   LI
   LO
   TS
2
IC50 > 100 nM
   TI
   LI
   LO
   TS
3
Ki = 2100 nM
   TI
   LI
   LO
   TS