SID26658392

ID: ALA1538187

Cas Number: 946437-37-2

PubChem CID: 5921223

Max Phase: Preclinical

Molecular Formula: C15H10ClFO2

Molecular Weight: 276.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1c(F)cccc1Cl)c1ccc(O)cc1

Standard InChI:  InChI=1S/C15H10ClFO2/c16-13-2-1-3-14(17)12(13)8-9-15(19)10-4-6-11(18)7-5-10/h1-9,18H/b9-8+

Standard InChI Key:  UYFBYCDIONYXGW-CMDGGOBGSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.5952   -1.0107    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4531   -1.0107    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241    1.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    2.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -1.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097   -1.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7386   -1.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952    1.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097    1.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -0.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097    0.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097   -2.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7386   -2.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952    2.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807    1.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -2.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    2.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807    2.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    1.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  2  7  1  0
  3  9  2  0
  4 17  1  0
  5  6  1  0
  5  7  2  0
  5 10  1  0
  6 12  2  0
  7 13  1  0
  8  9  1  0
  8 14  2  0
  8 15  1  0
  9 11  1  0
 10 11  2  0
 12 16  1  0
 13 16  2  0
 14 18  1  0
 15 19  2  0
 17 18  2  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1538187

   (2E)-3-(2-chloro-6-fluorophenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

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: 276.69

Molecular Weight (Monoisotopic): 276.0353

AlogP: 4.08

#Rotatable Bonds: 3

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.87

CX Basic pKa: ┄

CX LogP: 4.33

CX LogD: 4.21

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.68

Np Likeness Score: -0.76

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays