N-(3-(trifluoromethyl)phenyl)isoquinoline-1-carboxamide

ID: ALA4875275

PubChem CID: 52786768

Max Phase: Preclinical

Molecular Formula: C17H11F3N2O

Molecular Weight: 316.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(C(F)(F)F)c1)c1nccc2ccccc12

Standard InChI:  InChI=1S/C17H11F3N2O/c18-17(19,20)12-5-3-6-13(10-12)22-16(23)15-14-7-2-1-4-11(14)8-9-21-15/h1-10H,(H,22,23)

Standard InChI Key:  LEIWAVCQFDLORQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.4608  -13.0462    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8830  -13.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6759  -13.8375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462   -8.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450   -9.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7531   -9.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513   -8.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599   -8.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607   -9.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1692   -9.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8775   -9.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8727   -8.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1636   -8.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709  -10.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4640  -11.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8795  -11.1924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4657  -12.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573  -12.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586  -13.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4677  -13.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769  -13.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1721  -12.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8915  -14.4491    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 10 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 21  2  1  0
  2 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4875275

   N-[3-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide

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: 316.28

Molecular Weight (Monoisotopic): 316.0823

AlogP: 4.51

#Rotatable Bonds: 2

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.88

CX LogP: 4.10

CX LogD: 4.10

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.76

Np Likeness Score: -1.56

References

1. Sim S, Lee S, Ko S, Phuong Bui B, Linh Nguyen P, Cho J, Lee K, Kang JS, Jung JK, Lee H..  (2021)  Design, synthesis, and biological evaluation of potent 1,2,3,4-tetrahydroisoquinoline derivatives as anticancer agents targeting NF-κB signaling pathway.,  46  [PMID:34500188] [10.1016/j.bmc.2021.116371]

Source

Source(1):

• Scientific Literature