2-(((2-(trifluoromethyl)phenyl)thio)methylene)cycloheptane-1,3-dione

ID: ALA4463537

PubChem CID: 155530265

Max Phase: Preclinical

Molecular Formula: C15H13F3O2S

Molecular Weight: 314.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCCCC(=O)C1=CSc1ccccc1C(F)(F)F

Standard InChI:  InChI=1S/C15H13F3O2S/c16-15(17,18)11-5-1-4-8-14(11)21-9-10-12(19)6-2-3-7-13(10)20/h1,4-5,8-9H,2-3,6-7H2

Standard InChI Key:  NRUBERAPNFQQAU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.9411   -4.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4130   -4.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501   -5.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896   -5.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542   -6.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723   -6.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881   -3.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3845   -5.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559   -4.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127   -4.4271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4576   -3.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2132   -4.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8577   -3.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   -2.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9836   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3424   -3.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5847   -2.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947   -2.5350    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3306   -1.9967    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374   -3.2254    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
 18 19  1  0
 18 20  1  0
 18 21  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4463537

   ---

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: 314.33

Molecular Weight (Monoisotopic): 314.0588

AlogP: 4.39

#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: 4.21

CX LogD: 4.21

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.35

Np Likeness Score: -0.66

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