General Information of the Compound
Compound ID
CP0242049
Compound Name
(4-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)phenyl)(pyrrolidin-1-yl)methanone
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Structure
Formula
C24H25ClN4O
Molecular Weight
420.944
Canonical SMILES
Cn1c(nnc1C1(CCC1)c1ccc(Cl)cc1)-c1ccc(cc1)C(=O)N1CCCC1
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InChI
InChI=1S/C24H25ClN4O/c1-28-21(17-5-7-18(8-6-17)22(30)29-15-2-3-16-29)26-27-23(28)24(13-4-14-24)19-9-11-20(25)12-10-19/h5-12H,2-4,13-16H2,1H3
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InChIKey
HNNUFGHXZACPCD-UHFFFAOYSA-N
Physicochemical Property
logP
4.8415
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
51.02
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 54586966
ChEMBL ID
CHEMBL1760678
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: PT01109, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 130 nM
   TI
   LI
   LO
   TS
Protein ID: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 650 nM
   TI
   LI
   LO
   TS