General Information of the Compound
Compound ID
CP0478568
Compound Name
4-[3-methyl-4-(2-methylpyrazol-3-yl)phenoxy]furo[3,2-c]pyridine
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Structure
Formula
C18H15N3O2
Molecular Weight
305.337
Canonical SMILES
Cc1cc(Oc2nccc3occc23)ccc1-c1ccnn1C
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InChI
InChI=1S/C18H15N3O2/c1-12-11-13(3-4-14(12)16-5-9-20-21(16)2)23-18-15-7-10-22-17(15)6-8-19-18/h3-11H,1-2H3
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InChIKey
PUYDWKVPKVVVFY-UHFFFAOYSA-N
Physicochemical Property
logP
4.32902
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
53.08
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
23

"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: 145988779
ChEMBL ID
CHEMBL4293356
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: PT01195, D(1A) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
EC50 = 1232 nM
   TI
   LI
   LO
   TS
CL000041 LTK- Mus musculus (Mouse)  1
1
Ki = 254 nM
   TI
   LI
   LO
   TS