4-((2,6-Difluorophenyl)ethynyl)-N-methylisoquinolin-1-amine

ID: ALA4285353

Chembl Id: CHEMBL4285353

PubChem CID: 137366949

Max Phase: Preclinical

Molecular Formula: C18H12F2N2

Molecular Weight: 294.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1ncc(C#Cc2c(F)cccc2F)c2ccccc12

Standard InChI:  InChI=1S/C18H12F2N2/c1-21-18-14-6-3-2-5-13(14)12(11-22-18)9-10-15-16(19)7-4-8-17(15)20/h2-8,11H,1H3,(H,21,22)

Standard InChI Key:  DNIUOHYRNWXVOD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4285353

   ---

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: 294.30

Molecular Weight (Monoisotopic): 294.0969

AlogP: 3.95

#Rotatable Bonds: 1

Polar Surface Area: 24.92

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.71

CX LogP: 4.22

CX LogD: 4.22

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.69

Np Likeness Score: -0.98

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