General Information of the Compound
Compound ID
CP0413718
Compound Name
2-[4-[4-(2-fluoroanilino)quinazolin-2-yl]piperazin-1-yl]ethanol
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Structure
Formula
C20H22FN5O
Molecular Weight
367.428
Canonical SMILES
OCCN1CCN(CC1)c1nc(Nc2ccccc2F)c2ccccc2n1
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InChI
InChI=1S/C20H22FN5O/c21-16-6-2-4-8-18(16)22-19-15-5-1-3-7-17(15)23-20(24-19)26-11-9-25(10-12-26)13-14-27/h1-8,27H,9-14H2,(H,22,23,24)
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InChIKey
ZXDTVKUJALXHQJ-UHFFFAOYSA-N
Physicochemical Property
logP
2.6268
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
64.52
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
27

"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: 122187394
ChEMBL ID
CHEMBL3609165
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: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 1370 nM
   TI
   LI
   LO
   TS
2
Ki = 65.78 nM
   TI
   LI
   LO
   TS