General Information of the Compound
Compound ID
CP0968887
Compound Name
trans-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-N-(1H-imidazol-2-ylmethyl)carbamate
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Formula
C23H19F3N4O2
Molecular Weight
440.425
Canonical SMILES
O=C(NCc1ncc[nH]1)O[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
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InChI
InChI=1S/C23H19F3N4O2/c24-14-3-1-12(2-4-14)21-20(17-9-15(25)10-18(26)22(17)30-21)13-7-16(8-13)32-23(31)29-11-19-27-5-6-28-19/h1-6,9-10,13,16,30H,7-8,11H2,(H,27,28)(H,29,31)/t13-,16-
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InChIKey
VQBXCSJYPHFTRS-SAZUREKKSA-N
Physicochemical Property
logP
5.1477
Rotatable Bonds
5
Heavy Atom Count
32
Polar Areas
82.8
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
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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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: PT07126, Apolipoprotein L1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000058 T-REx-293 Homo sapiens (Human)  1
1
IC50 > 1000 nM
   TI
   LI
   LO
   TS