General Information of the Compound
Compound ID
CP0946610
Compound Name
3-methoxy-6-(thieno[2,3-b]pyridine-2-carbonyl)-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
C25H22F3N5O3S
Molecular Weight
529.544
Canonical SMILES
COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cc3cccnc3s1)CC2
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InChI
InChI=1S/C25H22F3N5O3S/c1-14(15-5-7-17(8-6-15)25(26,27)28)30-24-31-19-9-11-32(13-18(19)22(34)33(24)36-2)23(35)20-12-16-4-3-10-29-21(16)37-20/h3-8,10,12,14H,9,11,13H2,1-2H3,(H,30,31)/t14-/m0/s1
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InChIKey
LVWFGIIPYWSKIX-AWEZNQCLSA-N
Physicochemical Property
logP
4.3018
Rotatable Bonds
5
Heavy Atom Count
37
Polar Areas
89.35
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
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: 66690328
ChEMBL ID
CHEMBL3728315
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 = 9 nM
   TI
   LI
   LO
   TS