General Information of the Compound
Compound ID
CP0459375
Compound Name
N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,5-dimethylpyrazole-4-carboxamide;dihydrochloride
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Structure
Formula
C18H28Cl2N6OS
Molecular Weight
447.436
Canonical SMILES
Cl.Cl.CN1CCN(CC1)c1sc(NC(=O)c2cnn(C)c2C)nc1C1CCC1
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InChI
InChI=1S/C18H26N6OS.2ClH/c1-12-14(11-19-23(12)3)16(25)21-18-20-15(13-5-4-6-13)17(26-18)24-9-7-22(2)8-10-24;;/h11,13H,4-10H2,1-3H3,(H,20,21,25);2*1H
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InChIKey
LUODAZKHNZCHJU-UHFFFAOYSA-N
Physicochemical Property
logP
3.30022
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
66.29
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
28

"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: 155546887
ChEMBL ID
CHEMBL4534599
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: PT03081, Transient receptor potential cation channel subfamily V member 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 730 nM
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