General Information of the Compound
Compound ID
CP0414280
Compound Name
US9206173, 2482
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Structure
Formula
C26H23F4N5O3
Molecular Weight
529.494
Canonical SMILES
CCC(Nc1nc2CCN(Cc2c(=O)n1OC)C(=O)c1ccc(cc1F)C#N)c1ccc(cc1)C(F)(F)F
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InChI
InChI=1S/C26H23F4N5O3/c1-3-21(16-5-7-17(8-6-16)26(28,29)30)32-25-33-22-10-11-34(14-19(22)24(37)35(25)38-2)23(36)18-9-4-15(13-31)12-20(18)27/h4-9,12,21H,3,10-11,14H2,1-2H3,(H,32,33)
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InChIKey
IDTGMFSYCLPJPT-UHFFFAOYSA-N
Physicochemical Property
logP
4.09298
Rotatable Bonds
6
Heavy Atom Count
38
Polar Areas
100.25
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
38

"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: 66686136
ChEMBL ID
CHEMBL3923252
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: PT04992, Prolactin-releasing peptide receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 8 nM
   TI
   LI
   LO
   TS