Thiosulfuric acid S-(2,2-dimethyl-10-oxo-3,4,9,10-tetrahydro-2H-1-oxa-9-aza-anthracen-3-yl) ester

ID: ALA23004

PubChem CID: 10521185

Max Phase: Preclinical

Molecular Formula: C14H15NO5S2

Molecular Weight: 341.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)Oc2nc3ccccc3c(O)c2CC1SS(=O)(=O)O

Standard InChI:  InChI=1S/C14H15NO5S2/c1-14(2)11(21-22(17,18)19)7-9-12(16)8-5-3-4-6-10(8)15-13(9)20-14/h3-6,11H,7H2,1-2H3,(H,15,16)(H,17,18,19)

Standard InChI Key:  NDKJUBPMNXDYQI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.6542   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917    0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625    1.0958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -0.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -0.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292    0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    0.4958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    1.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542    1.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042    0.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    1.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  2  0
  4 12  1  0
  5  2  2  0
  6  2  1  0
  7  3  1  0
  8  1  1  0
  9  8  1  0
 10  9  1  0
 11  7  2  0
 12  9  1  0
 13  4  2  0
 14  4  2  0
 15  3  1  0
 16  4  1  0
 17  7  1  0
 18 10  1  0
 19 10  1  0
 20 11  1  0
 21 17  2  0
 22 21  1  0
 10  6  1  0
 11  5  1  0
 20 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA23004

   2,2-dimethyl-5-oxo-3-sulfosulfanyl-4,10-dihydro-3H-pyrano[2,3-b]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: 341.41

Molecular Weight (Monoisotopic): 341.0392

AlogP: 2.56

#Rotatable Bonds: 2

Polar Surface Area: 96.72

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -1.43

CX Basic pKa: 1.31

CX LogP: 0.29

CX LogD: 0.40

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: 0.65

References

1. Butenschön I, Möller K, Hänsel W..  (2001)  Angular methoxy-substituted furo- and pyranoquinolinones as blockers of the voltage-gated potassium channel Kv1.3.,  44  (8): [PMID:11312924] [10.1021/jm001007u]

Source

Source(1):

• Scientific Literature