SID26513872

ID: ALA1320414

PubChem CID: 891159

Max Phase: Preclinical

Molecular Formula: C16H12FN3O2S

Molecular Weight: 329.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1nnc(-c2ccccc2)o1)Nc1ccccc1F

Standard InChI:  InChI=1S/C16H12FN3O2S/c17-12-8-4-5-9-13(12)18-14(21)10-23-16-20-19-15(22-16)11-6-2-1-3-7-11/h1-9H,10H2,(H,18,21)

Standard InChI Key:  OABLYVPGXRUUBE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.0157   -0.1346    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567    1.1029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -0.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132   -0.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234    1.2699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8164    1.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277    0.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359    0.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302    0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422   -0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132   -0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919   -0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413    1.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567    0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422   -0.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711   -0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0124   -0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618    1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567   -1.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973    0.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711   -0.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 16  1  0
  2 15  1  0
  3  8  1  0
  3  9  1  0
  4 12  2  0
  5  6  1  0
  5  8  2  0
  6  9  2  0
  7 11  1  0
  7 12  1  0
  8 10  1  0
 10 13  2  0
 10 14  1  0
 11 15  1  0
 11 17  2  0
 12 16  1  0
 13 19  1  0
 14 20  2  0
 15 18  2  0
 17 21  1  0
 18 23  1  0
 19 22  2  0
 20 22  1  0
 21 23  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1320414

   N-(2-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

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: 329.36

Molecular Weight (Monoisotopic): 329.0634

AlogP: 3.61

#Rotatable Bonds: 5

Polar Surface Area: 68.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.66

CX Basic pKa: ┄

CX LogP: 3.04

CX LogD: 3.04

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: -2.60

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays