SID4256280

ID: ALA1559383

PubChem CID: 744370

Max Phase: Preclinical

Molecular Formula: C15H14O4S

Molecular Weight: 290.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)/C=C(\C)Sc1cc(=O)oc2ccccc12

Standard InChI:  InChI=1S/C15H14O4S/c1-3-18-14(16)8-10(2)20-13-9-15(17)19-12-7-5-4-6-11(12)13/h4-9H,3H2,1-2H3/b10-8+

Standard InChI Key:  DSVYARVFQKRRBA-CSKARUKUSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.0134    0.9374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134    3.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424    3.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -0.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -1.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    2.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134    1.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    2.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279    2.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279    2.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845    1.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845    3.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300    2.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300    2.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8445   -0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -0.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1 13  1  0
  2  8  1  0
  2 10  1  0
  3 10  2  0
  4 17  1  0
  4 19  1  0
  5 17  2  0
  6  7  1  0
  6  8  1  0
  6 11  2  0
  7  9  2  0
  8 12  2  0
  9 10  1  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
 13 18  1  0
 14 15  2  0
 16 17  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1559383

   ethyl 3-[(2-oxo-2H-chromen-4-yl)thio]-2-butenoate

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: 290.34

Molecular Weight (Monoisotopic): 290.0613

AlogP: 3.35

#Rotatable Bonds: 4

Polar Surface Area: 56.51

Molecular Species: ┄

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.36

CX LogD: 2.36

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.37

Np Likeness Score: -0.07

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays