General Information of the Compound
Compound ID
CP0954062
Compound Name
Adamantane-1-carboxylic acid {1-[4-(4-isopropyl-piperazin-1-yl)-butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-amide
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Structure
Formula
C27H41N7O
Molecular Weight
479.673
Canonical SMILES
CC(C)N1CCN(CCCCn2ncc3c(NC(=O)C45CC6CC(CC(C6)C4)C5)ncnc32)CC1
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InChI
InChI=1S/C27H41N7O/c1-19(2)33-9-7-32(8-10-33)5-3-4-6-34-25-23(17-30-34)24(28-18-29-25)31-26(35)27-14-20-11-21(15-27)13-22(12-20)16-27/h17-22H,3-16H2,1-2H3,(H,28,29,31,35)
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InChIKey
QEPCDXYTZYXFBD-UHFFFAOYSA-N
Physicochemical Property
logP
3.7874
Rotatable Bonds
8
Heavy Atom Count
35
Polar Areas
79.18
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 145986903
ChEMBL ID
CHEMBL4291352
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 = 573 nM
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