General Information of the Compound
Compound ID
CP0391433
Compound Name
CHEMBL1289937
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Formula
C21H18F4N4O2
Molecular Weight
434.393
Canonical SMILES
Fc1cccc(n1)N1C[C@@]2(CC[C@@H](CC2)c2nc3ccc(cc3[nH]2)C(F)(F)F)OC1=O
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InChI
InChI=1S/C21H18F4N4O2/c22-16-2-1-3-17(28-16)29-11-20(31-19(29)30)8-6-12(7-9-20)18-26-14-5-4-13(21(23,24)25)10-15(14)27-18/h1-5,10,12H,6-9,11H2,(H,26,27)/t12-,20-
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InChIKey
CZTLAQBTSSYVJP-NJDVURJYSA-N
Physicochemical Property
logP
5.169
Rotatable Bonds
2
Heavy Atom Count
31
Polar Areas
71.11
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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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ChEMBL ID
CHEMBL1289937
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: PT01795, Neuropeptide Y receptor type 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 3.981 nM
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