(Z)-1-(3-ethyl-5-methoxy-2, 3-dihydrobenzothiazol-2-ylidene) propan-2-one

ID: ALA408982

Cas Number: 719277-26-6

PubChem CID: 1893668

Product Number: T425649, Order Now?

Max Phase: Preclinical

Molecular Formula: C13H15NO2S

Molecular Weight: 249.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21

Standard InChI:  InChI=1S/C13H15NO2S/c1-4-14-11-8-10(16-3)5-6-12(11)17-13(14)7-9(2)15/h5-8H,4H2,1-3H3/b13-7-

Standard InChI Key:  BGVLELSCIHASRV-QPEQYQDCSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -3.6556  -13.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6568  -14.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419  -14.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437  -13.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284  -13.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235  -14.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316  -14.8046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470  -14.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395  -13.4600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721  -15.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206  -16.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220  -14.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862  -13.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112  -13.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305  -12.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3716  -14.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0857  -14.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4  1  1  0
  7 10  1  0
  5  6  1  0
 10 11  1  0
  8 12  2  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  2  0
  1  2  2  0
 13 15  1  0
  5  4  2  0
  2 16  1  0
  6  7  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA408982

   TG 003

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: 249.34

Molecular Weight (Monoisotopic): 249.0823

AlogP: 3.06

#Rotatable Bonds: 3

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.12

CX LogD: 3.12

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.77

Np Likeness Score: -0.85

References

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28. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius.  (2021)  HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators,  [10.6019/CHEMBL4808148]

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Source

Source(4):

• Scientific Literature
• PubChem BioAssays
• SARS-CoV-2 Screening Data 2020-21
• Fraunhofer HDAC6