2-(((2-methylpyridin-3-yl)thio)methylene)cycloheptane-1,3-dione

ID: ALA4453987

PubChem CID: 155523691

Max Phase: Preclinical

Molecular Formula: C14H15NO2S

Molecular Weight: 261.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ncccc1SC=C1C(=O)CCCCC1=O

Standard InChI:  InChI=1S/C14H15NO2S/c1-10-14(7-4-8-15-10)18-9-11-12(16)5-2-3-6-13(11)17/h4,7-9H,2-3,5-6H2,1H3

Standard InChI Key:  UKECPZIYAKSULO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   12.9001  -15.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6376  -14.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3720  -15.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7091  -15.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5486  -15.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2132  -16.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0313  -16.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6471  -13.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3435  -16.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0150  -14.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7717  -14.8855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4166  -14.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1722  -14.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8167  -14.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7046  -13.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9426  -13.0744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3014  -13.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5453  -13.2790    0.0000 C   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:

   

   ALA4453987

   ---

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: 261.35

Molecular Weight (Monoisotopic): 261.0823

AlogP: 3.08

#Rotatable Bonds: 2

Polar Surface Area: 47.03

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.19

CX LogP: 2.24

CX LogD: 2.24

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.36

Np Likeness Score: -0.56

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