General Information of the Compound
Compound ID
CP0512666
Compound Name
US9206173, 2431
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Structure
Formula
C24H26Cl2N6O3
Molecular Weight
517.417
Canonical SMILES
CN(C)n1c(NN(C)c2ccc(Cl)cc2)nc2CCN(Cc2c1=O)C(=O)COc1ccc(Cl)cc1
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InChI
InChI=1S/C24H26Cl2N6O3/c1-29(2)32-23(34)20-14-31(22(33)15-35-19-10-6-17(26)7-11-19)13-12-21(20)27-24(32)28-30(3)18-8-4-16(25)5-9-18/h4-11H,12-15H2,1-3H3,(H,27,28)
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InChIKey
VWLCBELSBIVCRY-UHFFFAOYSA-N
Physicochemical Property
logP
3.1747
Rotatable Bonds
7
Heavy Atom Count
35
Polar Areas
82.94
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
35

"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: 122197725
ChEMBL ID
CHEMBL3898590
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 = 3600 nM
   TI
   LI
   LO
   TS
2
Ki = 207 nM
   TI
   LI
   LO
   TS