General Information of the Compound
Compound ID
CP0849091
Compound Name
6-[(E)-3-(4-chlorophenyl)acryloyl]-3-methoxy-2-[(S)-1-(4-trifluoromethylphenyl)ethylamino]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
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Structure
Formula
C26H24ClF3N4O3
Molecular Weight
532.95
Canonical SMILES
COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)/C=C/c1ccc(Cl)cc1)CC2
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InChI
InChI=1S/C26H24ClF3N4O3/c1-16(18-6-8-19(9-7-18)26(28,29)30)31-25-32-22-13-14-33(15-21(22)24(36)34(25)37-2)23(35)12-5-17-3-10-20(27)11-4-17/h3-12,16H,13-15H2,1-2H3,(H,31,32)/b12-5+/t16-/m0/s1
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InChIKey
AWAUQRUBWDSGPH-SRXKAHCNSA-N
Physicochemical Property
logP
4.7451
Rotatable Bonds
6
Heavy Atom Count
37
Polar Areas
76.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
37

"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: 66689034
ChEMBL ID
CHEMBL3732397
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 = 5793 nM
   TI
   LI
   LO
   TS
2
Ki = 12 nM
   TI
   LI
   LO
   TS