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

ID: ALA4541524

PubChem CID: 155551351

Max Phase: Preclinical

Molecular Formula: C14H13NO4S

Molecular Weight: 291.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCCCC(=O)C1=CSc1ccccc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C14H13NO4S/c16-12-6-2-3-7-13(17)10(12)9-20-14-8-4-1-5-11(14)15(18)19/h1,4-5,8-9H,2-3,6-7H2

Standard InChI Key:  JGBCXYBPWLDZGN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   11.7486   -4.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4861   -4.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2205   -4.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5576   -5.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3971   -5.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0617   -5.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8798   -5.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4956   -3.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1920   -5.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8635   -3.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6202   -4.2579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.2651   -3.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0207   -4.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6652   -3.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5532   -2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7911   -2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1499   -2.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853   -2.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7424   -3.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2697   -1.8357    0.0000 O   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  2  0
 18 20  1  0
 17 18  1  0
M  CHG  2  18   1  20  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4541524

   ---

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: 291.33

Molecular Weight (Monoisotopic): 291.0565

AlogP: 3.28

#Rotatable Bonds: 3

Polar Surface Area: 77.28

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.27

CX LogD: 3.27

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.21

Np Likeness Score: -0.76

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