General Information of the Compound
Compound ID
CP0567324
Compound Name
cyclopropyl 5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]-2,3-dihydroindole-1-carboxylate
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Structure
Formula
C23H23FN2O3
Molecular Weight
394.446
Canonical SMILES
Fc1ccc(NC(=O)C2(CCC2)c2ccc3N(CCc3c2)C(=O)OC2CC2)cc1
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InChI
InChI=1S/C23H23FN2O3/c24-17-3-5-18(6-4-17)25-21(27)23(11-1-12-23)16-2-9-20-15(14-16)10-13-26(20)22(28)29-19-7-8-19/h2-6,9,14,19H,1,7-8,10-13H2,(H,25,27)
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InChIKey
MKRAOPIUCCGVMW-UHFFFAOYSA-N
Physicochemical Property
logP
4.5476
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
58.64
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
29

"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: 155093172
ChEMBL ID
CHEMBL4872023
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: PT01557, Indoleamine 2,3-dioxygenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 1.4 nM
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