SID14732285

ID: ALA1607708

Cas Number: 21053-84-9

PubChem CID: 5336819

Max Phase: Preclinical

Molecular Formula: C17H12O4

Molecular Weight: 280.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1OC(c2ccccc2)C(C(=O)c2ccccc2)=C1O

Standard InChI:  InChI=1S/C17H12O4/c18-14(11-7-3-1-4-8-11)13-15(19)17(20)21-16(13)12-9-5-2-6-10-12/h1-10,16,19H

Standard InChI Key:  IBLSDYDFLPXUPW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4703    1.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508    1.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410   -1.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    2.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904    0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154    0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354    1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055   -0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003   -0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850   -0.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208   -0.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   -1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -0.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057   -0.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497   -1.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204   -0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701   -1.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  9  1  0
  2  7  1  0
  3  8  2  0
  4  9  2  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  6 10  1  0
  7  9  1  0
  8 11  1  0
 10 12  2  0
 10 13  1  0
 11 14  2  0
 11 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  1  0
 15 19  2  0
 16 20  2  0
 17 20  1  0
 18 21  2  0
 19 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1607708

   4-(Hydroxy(phenyl)methylene)-5-phenyldihydrofuran-2,3-dione

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: 280.28

Molecular Weight (Monoisotopic): 280.0736

AlogP: 2.98

#Rotatable Bonds: 3

Polar Surface Area: 63.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.78

CX Basic pKa: ┄

CX LogP: 2.99

CX LogD: 2.99

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.69

Np Likeness Score: 0.23

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays