General Information of the Compound
Compound ID
CP0483915
Compound Name
US9206173, 5
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Structure
Formula
C26H24F4N6O2
Molecular Weight
528.51
Canonical SMILES
C[C@H](Nc1nc2CCN(Cc2c(=O)n1N(C)C)C(=O)c1ccc(cc1F)C#N)c1ccc(cc1)C(F)(F)F
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InChI
InChI=1S/C26H24F4N6O2/c1-15(17-5-7-18(8-6-17)26(28,29)30)32-25-33-22-10-11-35(14-20(22)24(38)36(25)34(2)3)23(37)19-9-4-16(13-31)12-21(19)27/h4-9,12,15H,10-11,14H2,1-3H3,(H,32,33)/t15-/m0/s1
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InChIKey
UQYHBYGMRLHCGS-HNNXBMFYSA-N
Physicochemical Property
logP
3.84208
Rotatable Bonds
5
Heavy Atom Count
38
Polar Areas
94.26
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: 49821561
ChEMBL ID
CHEMBL3734006
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)  2
1
IC50 = 46 nM
   TI
   LI
   LO
   TS
2
Ki = 8 nM
   TI
   LI
   LO
   TS