(E)-4-(2-(5-Phenyl-1H-pyrazol-3-yl)vinyl)phenol

ID: ALA2413462

PubChem CID: 135991591

Max Phase: Preclinical

Molecular Formula: C17H14N2O

Molecular Weight: 262.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc(/C=C/c2cc(-c3ccccc3)[nH]n2)cc1

Standard InChI:  InChI=1S/C17H14N2O/c20-16-10-7-13(8-11-16)6-9-15-12-17(19-18-15)14-4-2-1-3-5-14/h1-12,20H,(H,18,19)/b9-6+

Standard InChI Key:  NXNBXKXDLGKTAY-RMKNXTFCSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   11.7653  -23.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7641  -24.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4789  -25.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1953  -24.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1925  -23.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4771  -23.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9054  -23.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6214  -23.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3393  -23.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182  -23.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6156  -23.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1433  -22.4681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3542  -22.7082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4405  -23.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8377  -23.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6618  -23.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0885  -23.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6852  -22.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8624  -22.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0493  -25.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  2 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2413462

   ---

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: 262.31

Molecular Weight (Monoisotopic): 262.1106

AlogP: 3.95

#Rotatable Bonds: 3

Polar Surface Area: 48.91

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.97

CX Basic pKa: 2.69

CX LogP: 4.11

CX LogD: 4.10

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.75

Np Likeness Score: -0.42

References

1. Caldarelli A, Penucchini E, Caprioglio D, Genazzani AA, Minassi A..  (2013)  Synthesis and tubulin-binding properties of non-symmetrical click C5-curcuminoids.,  21  (17): [PMID:23830698] [10.1016/j.bmc.2013.05.053]

Source

Source(1):

• Scientific Literature