General Information of the Compound
Compound ID
CP0486014
Compound Name
(S)-2-(2-Isopropoxy-pyridine-4-carbonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid (4-pentyl-phenyl)-amide
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Structure
Formula
C30H35N3O3
Molecular Weight
485.628
Canonical SMILES
CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccnc(OC(C)C)c2)cc1
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InChI
InChI=1S/C30H35N3O3/c1-4-5-6-9-22-12-14-26(15-13-22)32-29(34)27-18-23-10-7-8-11-25(23)20-33(27)30(35)24-16-17-31-28(19-24)36-21(2)3/h7-8,10-17,19,21,27H,4-6,9,18,20H2,1-3H3,(H,32,34)/t27-/m0/s1
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InChIKey
PGZQYDHNPSNUGV-MHZLTWQESA-N
Physicochemical Property
logP
5.8073
Rotatable Bonds
9
Heavy Atom Count
36
Polar Areas
71.53
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
36

"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: 11248737
SID: 16333445
ChEMBL ID
CHEMBL191243
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: PT02042, Cystic fibrosis transmembrane conductance regulator
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000826 C127 Mus musculus (Mouse)  1
1
EC50 = 11 nM
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