General Information of the Compound
Compound ID
CP0846186
Compound Name
3-({2-[2-(10H-Phenothiazin-10-yl)ethoxy]ethyl}amino)propanoic acid
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Structure
Formula
C19H22N2O3S
Molecular Weight
358.463
Canonical SMILES
O=C(O)CCNCCOCCN1c2ccccc2Sc2ccccc21
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InChI
InChI=1S/C19H22N2O3S/c22-19(23)9-10-20-11-13-24-14-12-21-15-5-1-3-7-17(15)25-18-8-4-2-6-16(18)21/h1-8,20H,9-14H2,(H,22,23)
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InChIKey
SUXKPJVVZARYPS-UHFFFAOYSA-N
Physicochemical Property
logP
3.3702
Rotatable Bonds
9
Heavy Atom Count
25
Polar Areas
61.8
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 71739590
ChEMBL ID
CHEMBL2403785
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: PT03285, Sodium- and chloride-dependent GABA transporter 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 35481.34 nM
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