SID49647582

ID: ALA1407788

PubChem CID: 757946

Max Phase: Preclinical

Molecular Formula: C17H12BrNO2

Molecular Weight: 342.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(=O)O

Standard InChI:  InChI=1S/C17H12BrNO2/c1-10-15(17(20)21)16(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)19-10/h2-9H,1H3,(H,20,21)

Standard InChI Key:  DLRRYGJBGBBQBK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.1483   -0.8220    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385   -1.6470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    0.8280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240   -0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -1.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194   -0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385   -0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240   -2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240   -2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -3.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  2 12  2  0
  3 12  1  0
  4  8  1  0
  4  9  2  0
  5  6  1  0
  5  7  2  0
  5 10  1  0
  6  8  1  0
  6 11  2  0
  7  9  1  0
  7 12  1  0
  8 13  2  0
  9 18  1  0
 10 16  2  0
 10 17  1  0
 11 14  1  0
 13 15  1  0
 14 15  2  0
 16 19  1  0
 17 20  2  0
 19 21  2  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1407788

   6-Bromo-2-methyl-4-phenylquinoline-3-carboxylic acid

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: 342.19

Molecular Weight (Monoisotopic): 341.0051

AlogP: 4.67

#Rotatable Bonds: 2

Polar Surface Area: 50.19

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.42

CX Basic pKa: 4.44

CX LogP: 3.34

CX LogD: 0.98

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.74

Np Likeness Score: -0.56

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays