SID7965934

ID: ALA1488743

PubChem CID: 5307918

Max Phase: Preclinical

Molecular Formula: C14H16N2O2S

Molecular Weight: 276.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCc1cc(C(=O)Nc2ccccc2SC)no1

Standard InChI:  InChI=1S/C14H16N2O2S/c1-3-6-10-9-12(16-18-10)14(17)15-11-7-4-5-8-13(11)19-2/h4-5,7-9H,3,6H2,1-2H3,(H,15,17)

Standard InChI Key:  WUNROTRAZZYREW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.7080   -2.9128    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662    0.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809   -0.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -1.4054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113    0.0157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863    0.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013   -0.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    1.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313    0.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315   -1.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026   -3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466   -2.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -3.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132    2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436   -3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132    3.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1 18  1  0
  2  5  1  0
  2  9  1  0
  3  7  2  0
  4  7  1  0
  4  8  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  8 11  1  0
  8 12  2  0
  9 10  2  0
  9 14  1  0
 11 13  2  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 16  2  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1488743

   N-(2-methylsulfanylphenyl)-5-propyl-1,2-oxazole-3-carboxamide

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: 276.36

Molecular Weight (Monoisotopic): 276.0932

AlogP: 3.60

#Rotatable Bonds: 5

Polar Surface Area: 55.13

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.22

CX Basic pKa: ┄

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.85

Np Likeness Score: -2.12

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays