SID24802744

ID: ALA1604210

PubChem CID: 702937

Max Phase: Preclinical

Molecular Formula: C17H15ClN2O

Molecular Weight: 298.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccccc1Nc1ccnc2cc(Cl)ccc12

Standard InChI:  InChI=1S/C17H15ClN2O/c1-2-21-17-6-4-3-5-15(17)20-14-9-10-19-16-11-12(18)7-8-13(14)16/h3-11H,2H2,1H3,(H,19,20)

Standard InChI Key:  ISXPELHAGSCOTH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.1311    3.4612    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268    0.9862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268    3.4612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123    2.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268    1.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123    3.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413    0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    1.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    3.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413    2.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166    3.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413    3.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166    2.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557    0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702    0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702   -0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268   -1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -1.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  2 12  1  0
  2 20  1  0
  3  6  1  0
  3  8  1  0
  4  7  1  0
  4 14  2  0
  5  6  1  0
  5  7  1  0
  5  9  2  0
  6 11  2  0
  7 10  2  0
  8 12  1  0
  8 16  2  0
  9 15  1  0
 10 13  1  0
 11 14  1  0
 12 17  2  0
 13 15  2  0
 16 18  1  0
 17 19  1  0
 18 19  2  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604210

   7-chloro-N-(2-ethoxyphenyl)quinolin-4-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 298.77

Molecular Weight (Monoisotopic): 298.0873

AlogP: 5.03

#Rotatable Bonds: 4

Polar Surface Area: 34.15

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.39

CX LogP: 4.37

CX LogD: 4.34

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.73

Np Likeness Score: -1.38

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays