General Information of the Compound
Compound ID
CP0494172
Compound Name
US8629158, 3
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Structure
Formula
C24H20F3N5O
Molecular Weight
451.452
Canonical SMILES
Cn1c2CC3CCC(N3)c2c2ccc(cc12)-n1ccc(cc1=O)-c1ccc(nn1)C(F)(F)F
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InChI
InChI=1S/C24H20F3N5O/c1-31-19-12-15(3-4-16(19)23-18-5-2-14(28-18)11-20(23)31)32-9-8-13(10-22(32)33)17-6-7-21(30-29-17)24(25,26)27/h3-4,6-10,12,14,18,28H,2,5,11H2,1H3
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InChIKey
RZCGSPTVTKXKQB-UHFFFAOYSA-N
Physicochemical Property
logP
4.1542
Rotatable Bonds
2
Heavy Atom Count
33
Polar Areas
64.74
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 50903150
SID: 110272661
ChEMBL ID
CHEMBL3693990
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 = 24.4 nM
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   LI
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