General Information of the Compound
Compound ID
CP0483914
Compound Name
US9206173, 2432
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Structure
Formula
C27H26F3N7O3
Molecular Weight
553.545
Canonical SMILES
CN(Nc1nc2CCN(Cc2c(=O)n1N1CCOCC1)C(=O)c1ccc(cc1)C#N)c1ccc(cc1)C(F)(F)F
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InChI
InChI=1S/C27H26F3N7O3/c1-34(21-8-6-20(7-9-21)27(28,29)30)33-26-32-23-10-11-35(24(38)19-4-2-18(16-31)3-5-19)17-22(23)25(39)37(26)36-12-14-40-15-13-36/h2-9H,10-15,17H2,1H3,(H,32,33)
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InChIKey
WMTAEIBATAGHGR-UHFFFAOYSA-N
Physicochemical Property
logP
2.76378
Rotatable Bonds
5
Heavy Atom Count
40
Polar Areas
106.73
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
Complexity
40

"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: 122197726
ChEMBL ID
CHEMBL3926438
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 = 238 nM
   TI
   LI
   LO
   TS
2
Ki = 36 nM
   TI
   LI
   LO
   TS