(Z)-2-(2-(Methylthio)vinyl)quinolin-4(1H)-one

ID: ALA4780824

PubChem CID: 162662935

Max Phase: Preclinical

Molecular Formula: C12H11NOS

Molecular Weight: 217.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS/C=C\c1cc(=O)c2ccccc2[nH]1

Standard InChI:  InChI=1S/C12H11NOS/c1-15-7-6-9-8-12(14)10-4-2-3-5-11(10)13-9/h2-8H,1H3,(H,13,14)/b7-6-

Standard InChI Key:  JSADLZLANKIJJX-SREVYHEPSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4749   -2.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738   -3.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818   -3.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   -2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -2.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5948   -2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3041   -2.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5917   -1.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -3.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010   -3.8774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917   -3.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0164   -3.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7225   -3.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7195   -2.6436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4256   -2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 11  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4780824

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 217.29

Molecular Weight (Monoisotopic): 217.0561

AlogP: 2.86

#Rotatable Bonds: 2

Polar Surface Area: 32.86

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.63

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.84

Np Likeness Score: 0.44

References

1. Li J,Clark BR.  (2020)  Synthesis of Natural and Unnatural Quinolones Inhibiting the Growth and Motility of Bacteria.,  83  (10): [PMID:33047958] [10.1021/acs.jnatprod.0c00865]

Source

Source(1):

• Scientific Literature