4-(4-isoquinolyl)aniline

ID: ALA4637961

Cas Number: 64345-79-5

PubChem CID: 12405844

Max Phase: Preclinical

Molecular Formula: C15H12N2

Molecular Weight: 220.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccc(-c2cncc3ccccc23)cc1

Standard InChI:  InChI=1S/C15H12N2/c16-13-7-5-11(6-8-13)15-10-17-9-12-3-1-2-4-14(12)15/h1-10H,16H2

Standard InChI Key:  XWAMYTWSGMGLHQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    5.6013   -6.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134   -6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0176   -6.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0176   -7.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160   -8.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6013   -7.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7301   -8.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4381   -7.7496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4355   -6.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7271   -6.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7271   -5.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0191   -5.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202   -4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286   -4.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4327   -4.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4395   -5.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286   -3.2537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 10  1  0
 11 10  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 16 15  2  0
 11 16  1  0
 14 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4637961

   4-(Isoquinolin-4-yl)aniline

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: 220.28

Molecular Weight (Monoisotopic): 220.1000

AlogP: 3.48

#Rotatable Bonds: 1

Polar Surface Area: 38.91

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.98

CX LogP: 2.56

CX LogD: 2.56

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.64

Np Likeness Score: -0.40

References

1. Atobe M, Serizawa T, Yamakawa N, Takaba K, Nagano Y, Yamaura T, Tanaka E, Tazumi A, Bito S, Ishiguro M, Kawanishi M..  (2020)  Discovery of 4,6- and 5,7-Disubstituted Isoquinoline Derivatives as a Novel Class of Protein Kinase C ζ Inhibitors with Fragment-Merging Strategy.,  63  (13): [PMID:32551607] [10.1021/acs.jmedchem.0c00449]

2. de Esch IJP, Erlanson DA, Jahnke W, Johnson CN, Walsh L..  (2022)  Fragment-to-Lead Medicinal Chemistry Publications in 2020.,  65  (1.0): [PMID:34928151] [10.1021/acs.jmedchem.1c01803]

Source

Source(1):

• Scientific Literature