SID4251580

ID: ALA1393131

Cas Number: 296244-19-4

PubChem CID: 686152

Max Phase: Preclinical

Molecular Formula: C14H8BrNO3

Molecular Weight: 318.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc(-c2ccco2)nc2ccc(Br)cc12

Standard InChI:  InChI=1S/C14H8BrNO3/c15-8-3-4-11-9(6-8)10(14(17)18)7-12(16-11)13-2-1-5-19-13/h1-7H,(H,17,18)

Standard InChI Key:  LZLBRWWWEBHEDO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.8674   -0.7871    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -2.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240   -2.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.8629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095   -0.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240    0.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049    0.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -0.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095   -1.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    0.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    1.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0
  2 11  1  0
  2 18  1  0
  3 13  1  0
  4 13  2  0
  5  8  1  0
  5  9  2  0
  6  7  1  0
  6  8  1  0
  6 12  2  0
  7 10  2  0
  7 13  1  0
  8 14  2  0
  9 10  1  0
  9 11  1  0
 11 17  2  0
 12 15  1  0
 14 16  1  0
 15 16  2  0
 17 19  1  0
 18 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1393131

   6-Bromo-2-(2-furyl)quinoline-4-carboxylic acid

2. Alternative Forms:

   

   ALA1393131

   6-Bromo-2-(2-furyl)-4-quinolinecarboxylic 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: 318.13

Molecular Weight (Monoisotopic): 316.9688

AlogP: 3.96

#Rotatable Bonds: 2

Polar Surface Area: 63.33

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.55

CX Basic pKa: ┄

CX LogP: 3.65

CX LogD: 0.29

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: -1.33

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays