4-[(Z)-2-(3-fluoro-4-methoxyphenyl)ethenyl]-1,2-dimethylbenzene

ID: ALA195538

PubChem CID: 10901245

Max Phase: Preclinical

Molecular Formula: C17H17FO

Molecular Weight: 256.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C\c2ccc(C)c(C)c2)cc1F

Standard InChI:  InChI=1S/C17H17FO/c1-12-4-5-14(10-13(12)2)6-7-15-8-9-17(19-3)16(18)11-15/h4-11H,1-3H3/b7-6-

Standard InChI Key:  ALTBQLFTBMFPSU-SREVYHEPSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.9542    0.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583    0.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417   -0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458    0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    0.0833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083    0.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833    0.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  2  0
  3  4  2  0
  4 10  1  0
  5  1  2  0
  6 12  2  0
  7  1  1  0
  8  9  1  0
  9  3  1  0
 10  7  2  0
 11  5  1  0
 12 14  1  0
 13  1  1  0
 14  9  2  0
 15 10  1  0
 16  5  1  0
 17  2  1  0
 18  6  1  0
 19 16  1  0
 15 11  2  0
  6  2  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA195538

   4-[(Z)-2-(3-fluoro-4-methoxyphenyl)ethenyl]-1,2-dimethylbenzene

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 256.32

Molecular Weight (Monoisotopic): 256.1263

AlogP: 4.62

#Rotatable Bonds: 3

Polar Surface Area: 9.23

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.32

CX LogD: 5.32

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.73

Np Likeness Score: -0.73

References

1. Ducki S, Mackenzie G, Lawrence NJ, Snyder JP..  (2005)  Quantitative structure-activity relationship (5D-QSAR) study of combretastatin-like analogues as inhibitors of tubulin assembly.,  48  (2): [PMID:15658859] [10.1021/jm049444m]

Source

Source(1):

• Scientific Literature