2-(((2-fluorophenyl)thio)methylene)cycloheptane-1,3-dione

ID: ALA4469022

PubChem CID: 155533418

Max Phase: Preclinical

Molecular Formula: C14H13FO2S

Molecular Weight: 264.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCCCC(=O)C1=CSc1ccccc1F

Standard InChI:  InChI=1S/C14H13FO2S/c15-11-5-1-4-8-14(11)18-9-10-12(16)6-2-3-7-13(10)17/h1,4-5,8-9H,2-3,6-7H2

Standard InChI Key:  CFCFMVUIMWINCP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.8078   -9.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453   -9.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2797   -9.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168  -10.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4563  -10.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209  -11.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9390  -11.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548   -8.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2512  -10.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9227   -9.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6795   -9.5655    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243   -9.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799   -9.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7244   -8.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124   -8.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2091   -8.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4507   -7.9532    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  2  8  2  0
  5  9  2  0
  3 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4469022

   ---

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: 264.32

Molecular Weight (Monoisotopic): 264.0620

AlogP: 3.51

#Rotatable Bonds: 2

Polar Surface Area: 34.14

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.35

Np Likeness Score: -0.79

References

1. Zhang X, Zhuang R..  (2019)  Dione-thiophene conjugate inhibits proliferation and metastasis of nasopharyngeal carcinoma cells through calcium binding protein-P down-regulation.,  168  [PMID:30822709] [10.1016/j.ejmech.2019.01.051]

Source

Source(1):

• Scientific Literature