4-((2,6-Difluorophenyl)ethynyl)-1H-indazole

ID: ALA4293460

PubChem CID: 137366938

Max Phase: Preclinical

Molecular Formula: C15H8F2N2

Molecular Weight: 254.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1cccc(F)c1C#Cc1cccc2[nH]ncc12

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

Standard InChI Key:  UPMSVQCTWCRCAT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    8.3749  -18.2106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7107  -18.6930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481  -18.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2999  -17.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905  -16.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962  -16.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1155  -16.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5290  -16.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1191  -17.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712  -16.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520  -16.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327  -16.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270  -17.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077  -17.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942  -16.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041  -16.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233  -16.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291  -15.3093    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364  -18.1462    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
  5 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4293460

   ---

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: 12.45

CX Basic pKa: 1.73

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.61

Np Likeness Score: -1.52

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