SID49822190

ID: ALA3198254

PubChem CID: 24686093

Max Phase: Preclinical

Molecular Formula: C14H14F2N2O3S

Molecular Weight: 328.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc(C(=O)/N=c2\sccn2C)ccc1OC(F)F

Standard InChI:  InChI=1S/C14H14F2N2O3S/c1-3-20-11-8-9(4-5-10(11)21-13(15)16)12(19)17-14-18(2)6-7-22-14/h4-8,13H,3H2,1-2H3/b17-14-

Standard InChI Key:  COAJHNWEDVULFV-VKAVYKQESA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.0935    6.1101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064   -4.9494    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -3.1476    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    3.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    3.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205    6.1100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    7.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570    7.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6596    5.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  1 18  1  0
  2 19  1  0
  3 19  1  0
  4 11  1  0
  4 19  1  0
  5 10  1  0
  5 21  1  0
  6 12  2  0
  7 12  1  0
  7 14  2  0
  8 14  1  0
  8 17  1  0
  8 20  1  0
  9 12  1  0
  9 13  1  0
  9 15  2  0
 10 11  1  0
 10 13  2  0
 11 16  2  0
 15 16  1  0
 17 18  2  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3198254

   4-(difluoromethoxy)-3-ethoxy-N-(3-methyl-2-thiazolylidene)benzamide

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: 328.34

Molecular Weight (Monoisotopic): 328.0693

AlogP: 2.83

#Rotatable Bonds: 5

Polar Surface Area: 52.82

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.46

CX LogP: 3.11

CX LogD: 3.11

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.85

Np Likeness Score: -2.34

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays