(4-(6-methoxyisoquinolin-1-yl)piperidin-1-yl)(4-(trifluoromethoxy)phenyl)methanone

ID: ALA4459339

PubChem CID: 155526919

Max Phase: Preclinical

Molecular Formula: C23H21F3N2O3

Molecular Weight: 430.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)nccc2c1

Standard InChI:  InChI=1S/C23H21F3N2O3/c1-30-19-6-7-20-17(14-19)8-11-27-21(20)15-9-12-28(13-10-15)22(29)16-2-4-18(5-3-16)31-23(24,25)26/h2-8,11,14-15H,9-10,12-13H2,1H3

Standard InChI Key:  QOPAOHBPYYJAPU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   35.9759   -5.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.3789   -8.3115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9600   -9.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9661   -8.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2641   -7.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5555   -8.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5534   -9.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4459339

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 430.43

Molecular Weight (Monoisotopic): 430.1504

AlogP: 5.16

#Rotatable Bonds: 4

Polar Surface Area: 51.66

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.38

CX LogP: 4.72

CX LogD: 4.71

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.57

Np Likeness Score: -0.92

References

1. Nguyen D, Lemos C, Wortmann L, Eis K, Holton SJ, Boemer U, Moosmayer D, Eberspaecher U, Weiske J, Lechner C, Prechtl S, Suelzle D, Siegel F, Prinz F, Lesche R, Nicke B, Nowak-Reppel K, Himmel H, Mumberg D, von Nussbaum F, Nising CF, Bauser M, Haegebarth A..  (2019)  Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2- d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5.,  62  (2): [PMID:30563338] [10.1021/acs.jmedchem.8b01606]

Source

Source(1):

• Scientific Literature