General Information of the Compound
Compound ID
CP0903144
Compound Name
1-{1-[2-(1H-1,3-Benzodiazol-2-yl)ethyl]azetidin-3-yl}-N-{5H,6H,7H-cyclopenta[b]pyridin-7-yl}-1H-pyrazole-4-carboxamide
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Structure
Formula
C24H25N7O
Molecular Weight
427.512
Canonical SMILES
O=C(NC1CCc2cccnc21)c1cnn(C2CN(CCc3nc4ccccc4[nH]3)C2)c1
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InChI
InChI=1S/C24H25N7O/c32-24(29-21-8-7-16-4-3-10-25-23(16)21)17-12-26-31(13-17)18-14-30(15-18)11-9-22-27-19-5-1-2-6-20(19)28-22/h1-6,10,12-13,18,21H,7-9,11,14-15H2,(H,27,28)(H,29,32)
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InChIKey
IIUVSRQJZLJGPX-UHFFFAOYSA-N
Physicochemical Property
logP
2.6711
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
91.73
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: 129052441
ChEMBL ID
CHEMBL4438321
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 = 2512 nM
   TI
   LI
   LO
   TS
2
EC50 = 8380 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 = 330 nM
   TI
   LI
   LO
   TS