SID24820420

ID: ALA1469808

Cas Number: 478048-74-7

PubChem CID: 1479588

Max Phase: Preclinical

Molecular Formula: C16H13NOS

Molecular Weight: 267.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(SCc2cc(-c3ccccc3)no2)cc1

Standard InChI:  InChI=1S/C16H13NOS/c1-3-7-13(8-4-1)16-11-14(18-17-16)12-19-15-9-5-2-6-10-15/h1-11H,12H2

Standard InChI Key:  ALOSNTJZINUQLV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.0417   -0.9718    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -2.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687   -3.4788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437   -3.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562   -2.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587   -4.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562   -1.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417   -0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094   -5.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533   -4.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    0.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562    0.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -5.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    1.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562    1.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417    1.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 11  1  0
  2  3  1  0
  2  5  1  0
  3  4  2  0
  4  6  1  0
  4  7  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  9 12  1  0
 10 13  2  0
 11 14  2  0
 11 15  1  0
 12 16  2  0
 13 16  1  0
 14 17  1  0
 15 18  2  0
 17 19  2  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1469808

   3-Phenyl-5-[(phenylthio)methyl]isoxazole

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: 267.35

Molecular Weight (Monoisotopic): 267.0718

AlogP: 4.63

#Rotatable Bonds: 4

Polar Surface Area: 26.03

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.64

Np Likeness Score: -1.64

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays