N-(6-hydroxybenzo[d]thiazol-2-yl)acetamide

ID: ALA4743605

Cas Number: 313496-85-4

PubChem CID: 4239083

Max Phase: Preclinical

Molecular Formula: C9H8N2O2S

Molecular Weight: 208.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1nc2ccc(O)cc2s1

Standard InChI:  InChI=1S/C9H8N2O2S/c1-5(12)10-9-11-7-3-2-6(13)4-8(7)14-9/h2-4,13H,1H3,(H,10,11,12)

Standard InChI Key:  IIRAQYOKWILALQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   14.6837  -21.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5008  -21.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2672  -21.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2831  -22.6809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9931  -23.3580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4660  -22.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9787  -22.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2018  -22.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2116  -23.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5095  -23.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7977  -23.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7879  -22.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4899  -21.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0915  -23.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  9 10  2  0
 11 14  1  0
  4  6  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4743605

   Acetamide,N-(6-hydroxy-2-benzothiazolyl)-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 208.24

Molecular Weight (Monoisotopic): 208.0306

AlogP: 1.96

#Rotatable Bonds: 1

Polar Surface Area: 62.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.95

CX Basic pKa: ┄

CX LogP: 1.73

CX LogD: 1.63

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.75

Np Likeness Score: -1.88

References

1. Rothweiler U,Stensen W,Brandsdal BO,Isaksson J,Leeson FA,Engh RA,Svendsen JS.  (2016)  Probing the ATP-Binding Pocket of Protein Kinase DYRK1A with Benzothiazole Fragment Molecules.,  59  (21): [PMID:27736065] [10.1021/acs.jmedchem.6b01086]

Source

Source(1):

• Scientific Literature