General Information of the Compound
Compound ID
CP0552799
Compound Name
4-N-(5-methoxynaphthalen-2-yl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
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Formula
C19H20N4O
Molecular Weight
320.396
Canonical SMILES
COc1cccc2cc(ccc12)N(C)c1nc(N)nc2CCCc12
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InChI
InChI=1S/C19H20N4O/c1-23(18-15-6-4-7-16(15)21-19(20)22-18)13-9-10-14-12(11-13)5-3-8-17(14)24-2/h3,5,8-11H,4,6-7H2,1-2H3,(H2,20,21,22)
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InChIKey
MRTCLFKTPZMDBI-UHFFFAOYSA-N
Physicochemical Property
logP
3.4772
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
64.27
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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
CHEMBL4758455
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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   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000084 SK-OV-3 Homo sapiens (Human)  1
1
IC50 = 14.9 nM
   TI
   LI
   LO
   TS