General Information of the Compound
Compound ID
CP0466205
Compound Name
N-(4-bromo-3-methoxyphenyl)-6-methyl-2-phenylpyrimidin-4-amine
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Formula
C18H16BrN3O
Molecular Weight
370.25
Canonical SMILES
COc1cc(Nc2cc(C)nc(n2)-c2ccccc2)ccc1Br
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InChI
InChI=1S/C18H16BrN3O/c1-12-10-17(21-14-8-9-15(19)16(11-14)23-2)22-18(20-12)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,20,21,22)
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InChIKey
WQHLBAQOVRSHMA-UHFFFAOYSA-N
Physicochemical Property
logP
4.96672
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
47.04
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
23

"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
CHEMBL4745867
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: PT01546, ATP-dependent translocase ABCB1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000135 A2780ADR Homo sapiens (Human)  1
1
IC50 = 5030 nM
   TI
   LI
   LO
   TS
Protein ID: PT02718, Broad substrate specificity ATP-binding cassette transporter ABCG2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000036 MDCK-II Canis lupus familiaris (Dog)  2
1
IC50 = 280 nM
   TI
   LI
   LO
   TS
2
IC50 = 328 nM
   TI
   LI
   LO
   TS
Protein ID: PT02516, Multidrug resistance-associated protein 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000036 MDCK-II Canis lupus familiaris (Dog)  1
1
IC50 = 6130 nM
   TI
   LI
   LO
   TS