General Information of the Compound
Compound ID
CP0471878
Compound Name
N-(1-(2- (Diisopropylamino)ethyl)- 1H-pyrazolo[3,4- d]pyrimidin-4-yl)pivalamide hydrochloride
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Structure
Formula
C18H30N6O
Molecular Weight
346.479
Canonical SMILES
CC(C)N(CCn1ncc2c(NC(=O)C(C)(C)C)ncnc12)C(C)C
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InChI
InChI=1S/C18H30N6O/c1-12(2)23(13(3)4)8-9-24-16-14(10-21-24)15(19-11-20-16)22-17(25)18(5,6)7/h10-13H,8-9H2,1-7H3,(H,19,20,22,25)
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InChIKey
WECGBTNGGRSRJA-UHFFFAOYSA-N
Physicochemical Property
logP
2.9297
Rotatable Bonds
6
Heavy Atom Count
25
Polar Areas
75.94
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
25

"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: 71223119
ChEMBL ID
CHEMBL4283023
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: PT01509, Sigma non-opioid intracellular receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 399 nM
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