General Information of the Compound
Compound ID
CP0515043
Compound Name
N2-(1H-benzo[d]imidazol-6-yl)-N4-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
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Structure
Formula
C15H13F3N6
Molecular Weight
334.305
Canonical SMILES
FC(F)(F)c1cnc(Nc2ccc3nc[nH]c3c2)nc1NC1CC1
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InChI
InChI=1S/C15H13F3N6/c16-15(17,18)10-6-19-14(24-13(10)22-8-1-2-8)23-9-3-4-11-12(5-9)21-7-20-11/h3-8H,1-2H2,(H,20,21)(H2,19,22,23,24)
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InChIKey
HTSMUTPVZNMYSW-UHFFFAOYSA-N
Physicochemical Property
logP
3.6896
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
78.52
Hydrogen Bond Donor Count
3
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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PubChem ID
CID: 118905943
ChEMBL ID
CHEMBL4741912
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: PT02366, Serine/threonine-protein kinase ULK1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 5 nM
   TI
   LI
   LO
   TS
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 585 nM
   TI
   LI
   LO
   TS
Protein ID: PT01177, Serine/threonine-protein kinase ULK2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 703 nM
   TI
   LI
   LO
   TS
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 720 nM
   TI
   LI
   LO
   TS