3-(dimethylamino)naphtho[2,3-d]isothiazole-4,9-dione

ID: ALA4205434

PubChem CID: 134821683

Max Phase: Preclinical

Molecular Formula: C13H10N2O2S

Molecular Weight: 258.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1nsc2c1C(=O)c1ccccc1C2=O

Standard InChI:  InChI=1S/C13H10N2O2S/c1-15(2)13-9-10(16)7-5-3-4-6-8(7)11(17)12(9)18-14-13/h3-6H,1-2H3

Standard InChI Key:  LMNFZYAIQJKFFX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   20.5439  -27.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5428  -28.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2508  -29.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2490  -27.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9577  -27.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9565  -28.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6627  -29.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6650  -27.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3757  -27.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3765  -28.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1551  -28.9689    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.6355  -28.3064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1538  -27.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4055  -26.8674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6650  -26.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6609  -29.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2047  -26.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8581  -26.2607    0.0000 C   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
 14 17  1  0
 14 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4205434

   ---

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: 258.30

Molecular Weight (Monoisotopic): 258.0463

AlogP: 1.98

#Rotatable Bonds: 1

Polar Surface Area: 50.27

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.54

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.67

Np Likeness Score: -0.56

References

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

Source

Source(1):

• Scientific Literature