General Information of the Compound
Compound ID
CP0373177
Compound Name
1-(4-(7,7-Dimethyl-4-morpholino-5-oxo-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)phenyl)-3-ethylurea
    Show/Hide
Structure
Formula
C21H25N5O4
Molecular Weight
411.462
Canonical SMILES
CCNC(=O)Nc1ccc(cc1)-c1nc2c(C(=O)OC2(C)C)c(n1)N1CCOCC1
    Show/Hide
InChI
InChI=1S/C21H25N5O4/c1-4-22-20(28)23-14-7-5-13(6-8-14)17-24-16-15(19(27)30-21(16,2)3)18(25-17)26-9-11-29-12-10-26/h5-8H,4,9-12H2,1-3H3,(H2,22,23,28)
    Show/Hide
InChIKey
AUXOGZPFZJCDLH-UHFFFAOYSA-N
Physicochemical Property
logP
2.5271
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
105.68
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 53236607
SID: 124345896
ChEMBL ID
CHEMBL1774354
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
CL000048 PC-3 Homo sapiens (Human)  2
1
IC50 = 16 nM
   TI
   LI
   LO
   TS
2
IC50 = 20 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000048 PC-3 Homo sapiens (Human)  1
1
IC50 = 120 nM
   TI
   LI
   LO
   TS
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 = 310 nM
   TI
   LI
   LO
   TS