General Information of the Compound
Compound ID
CP0004057
Compound Name
6-(2-chlorophenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
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Structure
Formula
C22H19ClN6
Molecular Weight
402.889
Canonical SMILES
Nc1nc(cc(n1)-c1ccccc1Cl)N(Cc1ccccn1)Cc1ccccn1
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InChI
InChI=1S/C22H19ClN6/c23-19-10-2-1-9-18(19)20-13-21(28-22(24)27-20)29(14-16-7-3-5-11-25-16)15-17-8-4-6-12-26-17/h1-13H,14-15H2,(H2,24,27,28)
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InChIKey
FICJFODAMAGNAQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.376
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
80.82
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 155537780
ChEMBL ID
CHEMBL4475881
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: PT01846, Neuronal acetylcholine receptor subunit alpha-7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 160 nM
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