General Information of the Compound
Compound ID
CP0473255
Compound Name
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(4-quinolin-3-ylphenyl)methanone
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Structure
Formula
C24H23N3O3
Molecular Weight
401.466
Canonical SMILES
OC1(CC1)C(=O)N1CCN(CC1)C(=O)c1ccc(cc1)-c1cnc2ccccc2c1
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InChI
InChI=1S/C24H23N3O3/c28-22(26-11-13-27(14-12-26)23(29)24(30)9-10-24)18-7-5-17(6-8-18)20-15-19-3-1-2-4-21(19)25-16-20/h1-8,15-16,30H,9-14H2
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InChIKey
SPAWONGCLNYYTM-UHFFFAOYSA-N
Physicochemical Property
logP
2.7111
Rotatable Bonds
3
Heavy Atom Count
30
Polar Areas
73.74
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 86273160
ChEMBL ID
CHEMBL4450081
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: PT02825, Fatty acid synthase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000218 BT-474 Homo sapiens (Human)  1
1
IC50 = 12 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 10 nM