General Information of the Compound
Compound ID
CP0551819
Compound Name
N-(4-methoxyphenyl)-N,2-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
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Structure
Formula
C16H20ClN3O
Molecular Weight
305.809
Canonical SMILES
Cl.COc1ccc(cc1)N(C)c1nc(C)nc2CCCc12
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InChI
InChI=1S/C16H19N3O/c1-11-17-15-6-4-5-14(15)16(18-11)19(2)12-7-9-13(20-3)10-8-12/h7-10H,4-6H2,1-3H3
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InChIKey
GQRFTXWUCZQCHM-UHFFFAOYSA-N
Physicochemical Property
logP
3.47202
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
38.25
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
21

"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: 59242087
ChEMBL ID
CHEMBL3040513
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: PT06540, Tubulin beta-3 chain
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 9.6 nM
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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000084 SK-OV-3 Homo sapiens (Human)  1
1
IC50 = 11.3 nM
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   LI
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