General Information of the Compound
Compound ID
CP0365434
Compound Name
(5S)-5-(4-chlorophenyl)-N-[4-(4-fluorophenoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
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Structure
Formula
C27H21ClFN3O2
Molecular Weight
473.935
Canonical SMILES
Fc1ccc(Oc2ccc(NC(=O)N3CCc4ncccc4[C@@H]3c3ccc(Cl)cc3)cc2)cc1
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InChI
InChI=1S/C27H21ClFN3O2/c28-19-5-3-18(4-6-19)26-24-2-1-16-30-25(24)15-17-32(26)27(33)31-21-9-13-23(14-10-21)34-22-11-7-20(29)8-12-22/h1-14,16,26H,15,17H2,(H,31,33)/t26-/m0/s1
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InChIKey
FMQWOAKTQPLQBR-SANMLTNESA-N
Physicochemical Property
logP
6.846
Rotatable Bonds
4
Heavy Atom Count
34
Polar Areas
54.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
34

"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: 139600337
ChEMBL ID
CHEMBL4537998
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: PT00670, Luteinizing hormone/choriogondaotropin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 78 nM
   TI
   LI
   LO
   TS
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 3000 nM
   TI
   LI
   LO
   TS