2-(dimethylamino)-1,3-benzothiazol-6-ol

ID: ALA5274272

Max Phase: Preclinical

Molecular Formula: C9H10N2OS

Molecular Weight: 194.26

Names and Identifiers

Canonical SMILES:  CN(C)c1nc2ccc(O)cc2s1

Standard InChI:  InChI=1S/C9H10N2OS/c1-11(2)9-10-7-4-3-6(12)5-8(7)13-9/h3-5,12H,1-2H3

Standard InChI Key:  PTSXJPLARKXKFV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.8988    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271   -0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195   -0.6618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899   -0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979    0.6589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147   -0.0082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  1  3  2  0
  4  3  1  0
  4  5  2  0
  2  6  2  0
  6  5  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
 10  9  2  0
  3 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5274272

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 194.26

Molecular Weight (Monoisotopic): 194.0514

AlogP: 2.07

#Rotatable Bonds: 1

Polar Surface Area: 36.36

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.25

CX Basic pKa: 2.85

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.75

Np Likeness Score: -1.79

References

1. Ahamad S, Bhat SA..  (2022)  The Emerging Landscape of Small-Molecule Therapeutics for the Treatment of Huntington's Disease.,  65  (24.0): [PMID:36490325] [10.1021/acs.jmedchem.2c00799]

Source

Source(1):

• Scientific Literature