General Information of the Compound
Compound ID
CP0520732
Compound Name
N-(cyclopropylmethyl)-3-[2,6-dimethoxy-4-(methoxymethyl)phenyl]-6-methoxy-N-(oxolan-3-ylmethyl)pyrazolo[5,1-b][1,3]thiazol-7-amine
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Structure
Formula
C25H33N3O5S
Molecular Weight
487.622
Canonical SMILES
COCc1cc(OC)c(-c2csc3c(N(CC4CC4)CC4CCOC4)c(OC)nn23)c(OC)c1
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InChI
InChI=1S/C25H33N3O5S/c1-29-13-18-9-20(30-2)22(21(10-18)31-3)19-15-34-25-23(24(32-4)26-28(19)25)27(11-16-5-6-16)12-17-7-8-33-14-17/h9-10,15-17H,5-8,11-14H2,1-4H3
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InChIKey
FVXWEXLIZAIKIG-UHFFFAOYSA-N
Physicochemical Property
logP
4.4879
Rotatable Bonds
11
Heavy Atom Count
34
Polar Areas
66.69
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
9
Complexity
34

"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: 71455472
SID: 163490282
ChEMBL ID
CHEMBL2179181
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
IC50 = 48 nM
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