General Information of the Compound
Compound ID
CP0449134
Compound Name
Butyl-[3-(2,4-dichloro-phenyl)-1,5-dimethyl-1H-pyrazolo[4,3-b]pyridin-7-yl]-(3-methoxy-propyl)-amine
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Structure
Formula
C22H28Cl2N4O
Molecular Weight
435.399
Canonical SMILES
CCCCN(CCCOC)c1cc(C)nc2c(nn(C)c12)-c1ccc(Cl)cc1Cl
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InChI
InChI=1S/C22H28Cl2N4O/c1-5-6-10-28(11-7-12-29-4)19-13-15(2)25-21-20(26-27(3)22(19)21)17-9-8-16(23)14-18(17)24/h8-9,13-14H,5-7,10-12H2,1-4H3
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InChIKey
VEYVCKVDJGSYIN-UHFFFAOYSA-N
Physicochemical Property
logP
5.89352
Rotatable Bonds
9
Heavy Atom Count
29
Polar Areas
43.18
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 44341823
ChEMBL ID
CHEMBL114928
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)  1
1
Ki = 18 nM
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