SID26755420

ID: ALA3856071

PubChem CID: 16759537

Max Phase: Preclinical

Molecular Formula: C9H7Br2N3O2S

Molecular Weight: 381.05

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)Nc1c(Br)cc(Br)c2cccnc12

Standard InChI:  InChI=1S/C9H7Br2N3O2S/c10-6-4-7(11)9(14-17(12,15)16)8-5(6)2-1-3-13-8/h1-4,14H,(H2,12,15,16)

Standard InChI Key:  CHAACGCFICINHP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.1981    6.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.3943    6.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8991    3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    2.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7594    4.9787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    4.7142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0952    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3943    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3943    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  2 13  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  3  8  1  0
  6  9  1  0
  7 10  2  0
  7 16  1  0
  9 10  1  0
  9 12  2  0
 10 11  1  0
 11 13  1  0
 11 15  2  0
 12 14  1  0
 13 14  2  0
 15 17  1  0
 16 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3856071

   5,7-Dibromo-8-(sulfamoylamino)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: 381.05

Molecular Weight (Monoisotopic): 378.8626

AlogP: 2.38

#Rotatable Bonds: 2

Polar Surface Area: 85.08

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.54

CX Basic pKa: 2.14

CX LogP: 1.59

CX LogD: 1.58

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.84

Np Likeness Score: -1.10

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays