4-(7-isoquinolyl)aniline

ID: ALA4633319

PubChem CID: 82583791

Max Phase: Preclinical

Molecular Formula: C15H12N2

Molecular Weight: 220.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccc(-c2ccc3ccncc3c2)cc1

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

Standard InChI Key:  LVBSGFYSYKBMIG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   17.0411  -14.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7491  -14.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4574  -14.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4574  -15.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7516  -15.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0411  -15.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3317  -15.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6192  -15.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6166  -14.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3245  -14.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9111  -15.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9108  -16.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2011  -16.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4927  -16.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4905  -15.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1987  -15.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7847  -16.9574    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
  6  7  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
  1 10  1  0
 11  8  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:

   

   ALA4633319

   4-Isoquinolin-7-ylaniline

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: 5.23

CX LogP: 2.56

CX LogD: 2.56

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.64

Np Likeness Score: -0.44

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