SID24815431

ID: ALA3213244

Cas Number: 868375-93-3

PubChem CID: 2151173

Max Phase: Preclinical

Molecular Formula: C17H15FN2O2S

Molecular Weight: 330.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1/c(=N/C(=O)COc2ccccc2)sc2cccc(F)c21

Standard InChI:  InChI=1S/C17H15FN2O2S/c1-2-20-16-13(18)9-6-10-14(16)23-17(20)19-15(21)11-22-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3/b19-17-

Standard InChI Key:  CSYIXNKHTBXUIO-ZPHPHTNESA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.7138    1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991   -2.7132    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0552    2.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    2.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215    1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606   -2.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5559    2.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2911    4.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3208    1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7910    4.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8207    1.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5558    2.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 16  1  0
  3 18  1  0
  4 15  2  0
  5  7  1  0
  5  9  1  0
  5 12  1  0
  6  9  2  0
  6 15  1  0
  7  8  1  0
  7 10  2  0
  8 11  2  0
 10 13  1  0
 11 14  1  0
 12 17  1  0
 13 14  2  0
 15 16  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3213244

   N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide

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: 330.38

Molecular Weight (Monoisotopic): 330.0838

AlogP: 3.37

#Rotatable Bonds: 4

Polar Surface Area: 43.59

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: -2.41

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays