3-aminonaphtho[2,3-d]isothiazole-4,9-dione

ID: ALA4208729

PubChem CID: 145965394

Max Phase: Preclinical

Molecular Formula: C11H6N2O2S

Molecular Weight: 230.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nsc2c1C(=O)c1ccccc1C2=O

Standard InChI:  InChI=1S/C11H6N2O2S/c12-11-7-8(14)5-3-1-2-4-6(5)9(15)10(7)16-13-11/h1-4H,(H2,12,13)

Standard InChI Key:  MBLRUHRNLWKEEY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
    7.4235  -27.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223  -28.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1304  -28.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286  -27.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8372  -27.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8360  -28.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422  -28.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5446  -27.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2553  -27.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2561  -28.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0346  -28.6717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5150  -28.0092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0333  -27.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2850  -26.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5446  -26.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5405  -29.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  7 10  1  0
  9  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 13 14  1  0
  8 15  2  0
  7 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4208729

   ---

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: 230.25

Molecular Weight (Monoisotopic): 230.0150

AlogP: 1.50

#Rotatable Bonds: ┄

Polar Surface Area: 73.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.76

CX LogP: 2.44

CX LogD: 2.44

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.63

Np Likeness Score: -0.20

References

1.  (2016)  7  (12): [10.1039/C6MD00477F]

Source

Source(1):

• Scientific Literature