General Information of the Compound
Compound ID
CP0575319
Compound Name
5-[1-[(4-chlorophenyl)carbamoyl]cyclobutyl]-N-ethyl-N-propan-2-yl-2,3-dihydroindole-1-carboxamide
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Structure
Formula
C25H30ClN3O2
Molecular Weight
439.987
Canonical SMILES
CCN(C(C)C)C(=O)N1CCc2cc(ccc12)C1(CCC1)C(=O)Nc1ccc(Cl)cc1
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InChI
InChI=1S/C25H30ClN3O2/c1-4-28(17(2)3)24(31)29-15-12-18-16-19(6-11-22(18)29)25(13-5-14-25)23(30)27-21-9-7-20(26)8-10-21/h6-11,16-17H,4-5,12-15H2,1-3H3,(H,27,30)
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InChIKey
UBAGZTQBEADXSC-UHFFFAOYSA-N
Physicochemical Property
logP
5.6132
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
52.65
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
31

"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: 142580427
ChEMBL ID
CHEMBL4873156
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 = 3.3 nM
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