General Information of the Compound
Compound ID
CP0521019
Compound Name
US8618299, 53
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Structure
Formula
C25H22F3N5O
Molecular Weight
465.479
Canonical SMILES
Cn1c2CC3CCCN3Cc2c2ccc(nc12)-n1ccc(cc1=O)-c1ccc(nc1)C(F)(F)F
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InChI
InChI=1S/C25H22F3N5O/c1-31-20-12-17-3-2-9-32(17)14-19(20)18-5-7-22(30-24(18)31)33-10-8-15(11-23(33)34)16-4-6-21(29-13-16)25(26,27)28/h4-8,10-11,13,17H,2-3,9,12,14H2,1H3
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InChIKey
CHMUYYMSJMHMJC-UHFFFAOYSA-N
Physicochemical Property
logP
4.3255
Rotatable Bonds
2
Heavy Atom Count
34
Polar Areas
55.95
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 66603270
ChEMBL ID
CHEMBL3680174
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: PT01027, Melanin-concentrating hormone receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 33 nM
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