6-((2,6-Difluorophenyl)ethynyl)-1H-indazole

ID: ALA4290074

PubChem CID: 137366929

Max Phase: Preclinical

Molecular Formula: C15H8F2N2

Molecular Weight: 254.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1cccc(F)c1C#Cc1ccc2cn[nH]c2c1

Standard InChI:  InChI=1S/C15H8F2N2/c16-13-2-1-3-14(17)12(13)7-5-10-4-6-11-9-18-19-15(11)8-10/h1-4,6,8-9H,(H,18,19)

Standard InChI Key:  MWBGFKFQKGMDTF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   25.7106  -15.2463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4564  -15.5830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3702  -16.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5682  -16.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1570  -17.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3378  -17.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9297  -16.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3410  -15.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1602  -15.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1105  -16.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2913  -16.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4720  -16.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0608  -17.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2416  -17.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8376  -16.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2488  -15.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0681  -15.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4793  -15.1320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.4688  -17.9689    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  1  9  1  0
  4  9  2  0
 10 11  3  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 17 18  1  0
 13 19  1  0
 11 12  1  0
  7 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4290074

   ---

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: 254.24

Molecular Weight (Monoisotopic): 254.0656

AlogP: 3.24

#Rotatable Bonds: ┄

Polar Surface Area: 28.68

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.28

CX Basic pKa: 1.70

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.61

Np Likeness Score: -1.59

References

1. Sviripa VM, Kril LM, Zhang W, Xie Y, Wyrebek P, Ponomareva L, Liu X, Yuan Y, Zhan CG, Watt DS, Liu C..  (2018)  Phenylethynyl-substituted Heterocycles Inhibit Cyclin D1 and Induce the Expression of Cyclin-dependent Kinase Inhibitor p21Wif1/Cip1 in Colorectal Cancer Cells.,  9  (1): [PMID:29527286] [10.1039/C7MD00393E]

Source

Source(1):

• Scientific Literature