General Information of the Compound
Compound ID
CP0944105
Compound Name
2-{1-[2-(1H-1,3-benzodiazol-2-yl)ethyl]azetidin-3-yl}-5-chloro-N-[(3-fluoropyridin-2-yl)methyl]-1,3-thiazole-4-carboxamide
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Structure
Formula
C22H20ClFN6OS
Molecular Weight
470.961
Canonical SMILES
O=C(NCc1ncccc1F)c1nc(C2CN(CCc3nc4ccccc4[nH]3)C2)sc1Cl
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InChI
InChI=1S/C22H20ClFN6OS/c23-20-19(21(31)26-10-17-14(24)4-3-8-25-17)29-22(32-20)13-11-30(12-13)9-7-18-27-15-5-1-2-6-16(15)28-18/h1-6,8,13H,7,9-12H2,(H,26,31)(H,27,28)
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InChIKey
ACGRCPUFZTZMKU-UHFFFAOYSA-N
Physicochemical Property
logP
3.7788
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
86.8
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
32

"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: 129067450
ChEMBL ID
CHEMBL4473202
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: PT06104, Solute carrier family 40 member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 2440 nM
   TI
   LI
   LO
   TS
2
EC50 = 3380 nM
   TI
   LI
   LO
   TS
Protein ID: PT06354, Solute carrier family 40 member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000158 J774 Mus musculus (Mouse)  1
1
IC50 = 379 nM
   TI
   LI
   LO
   TS