General Information of the Compound
Compound ID
CP0559719
Compound Name
US9206173, 2448
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Structure
Formula
C28H27F3N4O3
Molecular Weight
524.543
Canonical SMILES
COc1ccc(cc1)C(=O)N1CCc2nc(N[C@@H](C)c3ccc(cc3)C(F)(F)F)n(CC#CC)c(=O)c2C1
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InChI
InChI=1S/C28H27F3N4O3/c1-4-5-15-35-26(37)23-17-34(25(36)20-8-12-22(38-3)13-9-20)16-14-24(23)33-27(35)32-18(2)19-6-10-21(11-7-19)28(29,30)31/h6-13,18H,14-17H2,1-3H3,(H,32,33)/t18-/m0/s1
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InChIKey
GKXULTSPVNRIHV-SFHVURJKSA-N
Physicochemical Property
logP
4.6656
Rotatable Bonds
6
Heavy Atom Count
38
Polar Areas
76.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 66685775
ChEMBL ID
CHEMBL3732511
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 = 23 nM
   TI
   LI
   LO
   TS