General Information of the Compound
Compound ID
CP0308404
Compound Name
1-{4-[1-(1-Benzylpiperidin-4-yl)-4-morpholin-4-yl-1H-pyrazolo-[3,4-d]pyrimidin-6-yl]phenyl}-3-cyclopropylurea
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Structure
Formula
C31H36N8O2
Molecular Weight
552.683
Canonical SMILES
O=C(NC1CC1)Nc1ccc(cc1)-c1nc(N2CCOCC2)c2cnn(C3CCN(Cc4ccccc4)CC3)c2n1
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InChI
InChI=1S/C31H36N8O2/c40-31(34-25-10-11-25)33-24-8-6-23(7-9-24)28-35-29(38-16-18-41-19-17-38)27-20-32-39(30(27)36-28)26-12-14-37(15-13-26)21-22-4-2-1-3-5-22/h1-9,20,25-26H,10-19,21H2,(H2,33,34,40)
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InChIKey
DJVVXKDLVNGSNI-UHFFFAOYSA-N
Physicochemical Property
logP
4.4509
Rotatable Bonds
7
Heavy Atom Count
41
Polar Areas
100.44
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
41

"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: 44604823
SID: 87354550
ChEMBL ID
CHEMBL1097895
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: PT01065, Serine/threonine-protein kinase mTOR
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 2.6 nM
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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000141 LNCaP Homo sapiens (Human)  1
1
IC50 = 50 nM
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   LI
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   TS