SID17387783

ID: ALA1727959

PubChem CID: 624046

Max Phase: Preclinical

Molecular Formula: C17H14N2O2

Molecular Weight: 278.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc([N+](=O)[O-])cc1-c1ccc2cccc(C)c2n1

Standard InChI:  InChI=1S/C17H14N2O2/c1-11-6-8-14(19(20)21)10-15(11)16-9-7-13-5-3-4-12(2)17(13)18-16/h3-10H,1-2H3

Standard InChI Key:  XZSVWVSLSBLNLZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -5.0081    0.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2937    1.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213    0.3075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2937    0.7200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502    0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358    0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068    0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068    1.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502   -0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647    0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792    0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358    1.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213    1.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647   -0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792   -0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    1.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    1.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358   -0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076   -0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0
  2  4  2  0
  3  6  1  0
  3  7  2  0
  4 11  1  0
  5  6  1  0
  5  9  1  0
  5 10  2  0
  6 12  2  0
  7  8  1  0
  7 13  1  0
  8 14  2  0
  8 17  1  0
  9 15  2  0
  9 20  1  0
 10 11  1  0
 11 16  2  0
 12 14  1  0
 13 18  2  0
 13 21  1  0
 15 16  1  0
 17 19  2  0
 18 19  1  0
M  CHG  2   1  -1   4   1
M  END

Alternative Forms

1. Parent:

   

   ALA1727959

   8-Methyl-2-(2-methyl-5-nitrophenyl)quinoline

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: 278.31

Molecular Weight (Monoisotopic): 278.1055

AlogP: 4.43

#Rotatable Bonds: 2

Polar Surface Area: 56.03

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.35

CX LogP: 5.13

CX LogD: 5.13

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.51

Np Likeness Score: -1.51

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays