General Information of the Compound
Compound ID
CP0850664
Compound Name
6-[2-(4-chlorophenoxy)acetyl]-2-[(S)-1-(4-chlorophenyl)ethylamino]-3-dimethylamino-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
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Structure
Formula
C25H27Cl2N5O3
Molecular Weight
516.429
Canonical SMILES
C[C@H](Nc1nc2c(c(=O)n1N(C)C)CN(C(=O)COc1ccc(Cl)cc1)CC2)c1ccc(Cl)cc1
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InChI
InChI=1S/C25H27Cl2N5O3/c1-16(17-4-6-18(26)7-5-17)28-25-29-22-12-13-31(14-21(22)24(34)32(25)30(2)3)23(33)15-35-20-10-8-19(27)9-11-20/h4-11,16H,12-15H2,1-3H3,(H,28,29)/t16-/m0/s1
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InChIKey
SRYZAQDJCDBTBA-INIZCTEOSA-N
Physicochemical Property
logP
3.8845
Rotatable Bonds
7
Heavy Atom Count
35
Polar Areas
79.7
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 66689797
ChEMBL ID
CHEMBL3730005
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