3-(4-(methylthio)phenyl)-2H-chromen-2-one

ID: ALA5278306

Max Phase: Preclinical

Molecular Formula: C16H12O2S

Molecular Weight: 268.34

Names and Identifiers

Canonical SMILES:  CSc1ccc(-c2cc3ccccc3oc2=O)cc1

Standard InChI:  InChI=1S/C16H12O2S/c1-19-13-8-6-11(7-9-13)14-10-12-4-2-3-5-15(12)18-16(14)17/h2-10H,1H3

Standard InChI Key:  BKHZPXNOUNYGBW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.3569    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    1.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046    1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    1.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -1.4452    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 10  1  0
  1 11  2  0
 12  2  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 12 17  1  0
 17 16  2  0
 15 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5278306

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 268.34

Molecular Weight (Monoisotopic): 268.0558

AlogP: 4.18

#Rotatable Bonds: 2

Polar Surface Area: 30.21

Molecular Species: ┄

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.08

CX LogD: 4.08

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.52

Np Likeness Score: -0.65

References

1. Hassan MZ, Osman H, Ali MA, Ahsan MJ..  (2016)  Therapeutic potential of coumarins as antiviral agents.,  123  [PMID:27484512] [10.1016/j.ejmech.2016.07.056]

Source

Source(1):

• Scientific Literature