General Information of the Compound
Compound ID
CP0446318
Compound Name
5-(diethylamino)-2-[2,6-dimethoxy-4-(methoxymethyl)phenyl]-3-methylquinoline-8-carbonitrile
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Structure
Formula
C25H29N3O3
Molecular Weight
419.525
Canonical SMILES
CCN(CC)c1ccc(C#N)c2nc(c(C)cc12)-c1c(OC)cc(COC)cc1OC
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InChI
InChI=1S/C25H29N3O3/c1-7-28(8-2)20-10-9-18(14-26)25-19(20)11-16(3)24(27-25)23-21(30-5)12-17(15-29-4)13-22(23)31-6/h9-13H,7-8,15H2,1-6H3
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InChIKey
YJUKMZOXZHNYIB-UHFFFAOYSA-N
Physicochemical Property
logP
5.0917
Rotatable Bonds
8
Heavy Atom Count
31
Polar Areas
67.61
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
31

"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: 71458703
SID: 163447479
ChEMBL ID
CHEMBL2160164
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: PT01588, Corticotropin-releasing factor receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 36 nM
   TI
   LI
   LO
   TS
2
IC50 = 102 nM
   TI
   LI
   LO
   TS