2-(((2,7-dioxocycloheptylidene)methyl)thio)benzonitrile

ID: ALA4473664

PubChem CID: 155536766

Max Phase: Preclinical

Molecular Formula: C15H13NO2S

Molecular Weight: 271.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccccc1SC=C1C(=O)CCCCC1=O

Standard InChI:  InChI=1S/C15H13NO2S/c16-9-11-5-1-4-8-15(11)19-10-12-13(17)6-2-3-7-14(12)18/h1,4-5,8,10H,2-3,6-7H2

Standard InChI Key:  NQHWNAWJEHZSQZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   12.0911  -10.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8286   -9.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5630  -10.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9002  -10.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7397  -10.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4042  -11.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2224  -11.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8382   -8.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5346  -11.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2060   -9.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9628   -9.8915    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.6076   -9.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3633   -9.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0077   -9.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8957   -8.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1336   -8.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4924   -8.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7364   -8.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9780   -7.9806    0.0000 N   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  3  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4473664

   ---

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: 271.34

Molecular Weight (Monoisotopic): 271.0667

AlogP: 3.25

#Rotatable Bonds: 2

Polar Surface Area: 57.93

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.36

Np Likeness Score: -0.83

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