General Information of the Compound
Compound ID
CP0218317
Compound Name
N-(cyclopropylmethyl)-3-[2,6-dimethoxy-4-(methoxymethyl)phenyl]-2,6-dimethyl-N-(oxan-4-ylmethyl)pyrazolo[5,1-b][1,3]thiazol-7-amine
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Structure
Formula
C27H37N3O4S
Molecular Weight
499.677
Canonical SMILES
COCc1cc(OC)c(-c2c(C)sc3c(N(CC4CC4)CC4CCOCC4)c(C)nn23)c(OC)c1
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InChI
InChI=1S/C27H37N3O4S/c1-17-25(29(14-19-6-7-19)15-20-8-10-34-11-9-20)27-30(28-17)26(18(2)35-27)24-22(32-4)12-21(16-31-3)13-23(24)33-5/h12-13,19-20H,6-11,14-16H2,1-5H3
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InChIKey
STIRPLJDIDQVGJ-UHFFFAOYSA-N
Physicochemical Property
logP
5.48624
Rotatable Bonds
10
Heavy Atom Count
35
Polar Areas
57.46
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
35

"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: 58223421
SID: 163489972
ChEMBL ID
CHEMBL2177105
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 = 76 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 76 nM