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

ID: ALA4444850

PubChem CID: 155517482

Max Phase: Preclinical

Molecular Formula: C14H13ClO2S

Molecular Weight: 280.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCCCC(=O)C1=CSc1ccccc1Cl

Standard InChI:  InChI=1S/C14H13ClO2S/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:  CXZNJLYEISZELT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.8656  -15.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031  -15.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375  -15.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746  -16.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141  -16.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787  -17.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968  -17.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126  -14.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3090  -16.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804  -15.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372  -15.3849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3821  -14.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1377  -15.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7822  -14.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6701  -13.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081  -13.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2669  -14.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5085  -13.7725    0.0000 Cl  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:

   

   ALA4444850

   ---

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: 280.78

Molecular Weight (Monoisotopic): 280.0325

AlogP: 4.03

#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: 3.93

CX LogD: 3.93

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.35

Np Likeness Score: -0.69

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