2-acetamidobenzo[d]thiazole-6-carboxamide

ID: ALA4741377

PubChem CID: 816956

Max Phase: Preclinical

Molecular Formula: C10H9N3O2S

Molecular Weight: 235.27

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C10H9N3O2S/c1-5(14)12-10-13-7-3-2-6(9(11)15)4-8(7)16-10/h2-4H,1H3,(H2,11,15)(H,12,13,14)

Standard InChI Key:  JYKFJDOJASDJSM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   13.2970  -20.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1141  -20.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8804  -19.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8964  -21.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6063  -22.0909    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0792  -21.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5920  -20.7686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8150  -21.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248  -21.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1228  -22.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4109  -21.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4011  -21.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031  -20.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053  -22.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9930  -21.8798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7148  -23.0974    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
  4  6  1  0
 14 15  1  0
 14 16  2  0
 11 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4741377

   2-Acetamido-1,3-benzothiazole-6-carboxamide

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: 235.27

Molecular Weight (Monoisotopic): 235.0415

AlogP: 1.35

#Rotatable Bonds: 2

Polar Surface Area: 85.08

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.97

CX Basic pKa: ┄

CX LogP: 0.89

CX LogD: 0.79

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.82

Np Likeness Score: -2.52

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