5-[(Z)-2-(4-Methoxy-phenyl)-vinyl]-1,2,3-trimethyl-benzene

ID: ALA192540

PubChem CID: 11064916

Max Phase: Preclinical

Molecular Formula: C18H20O

Molecular Weight: 252.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C\c2cc(C)c(C)c(C)c2)cc1

Standard InChI:  InChI=1S/C18H20O/c1-13-11-17(12-14(2)15(13)3)6-5-16-7-9-18(19-4)10-8-16/h5-12H,1-4H3/b6-5-

Standard InChI Key:  SXBHAAVNYFTFJG-WAYWQWQTSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.6708   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750    0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    1.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292    0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -1.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000    0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  1  1  0
  4  6  1  0
  5  4  2  0
  6  8  1  0
  7  2  1  0
  8  3  2  0
  9  5  1  0
 10 14  1  0
 11  9  2  0
 12  9  1  0
 13 11  1  0
 14 12  2  0
 15 10  1  0
 16  2  1  0
 17  3  1  0
 18  1  1  0
 19 15  1  0
  6  7  2  0
 10 13  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA192540

   5-[(Z)-2-(4-Methoxy-phenyl)-vinyl]-1,2,3-trimethyl-benzene

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: 252.36

Molecular Weight (Monoisotopic): 252.1514

AlogP: 4.79

#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: 5.70

CX LogD: 5.70

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: -0.04

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