General Information of the Compound
Compound ID
CP0573028
Compound Name
N-(4-methoxynaphthalen-1-yl)-N,2-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
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Formula
C20H21N3O
Molecular Weight
319.408
Canonical SMILES
COc1ccc(N(C)c2nc(C)nc3CCCc23)c2ccccc12
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InChI
InChI=1S/C20H21N3O/c1-13-21-17-10-6-9-16(17)20(22-13)23(2)18-11-12-19(24-3)15-8-5-4-7-14(15)18/h4-5,7-8,11-12H,6,9-10H2,1-3H3
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InChIKey
BORIRKONYVCNIG-UHFFFAOYSA-N
Physicochemical Property
logP
4.20342
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
38.25
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
24

"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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ChEMBL ID
CHEMBL4751710
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 = 180 nM
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   LI
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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 250 nM
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   LI
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   TS