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

ID: ALA4277401

Chembl Id: CHEMBL4277401

PubChem CID: 137366914

Max Phase: Preclinical

Molecular Formula: C19H14F2N2

Molecular Weight: 308.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ncc(C#Cc2c(F)cccc2F)c2ccccc12

Standard InChI:  InChI=1S/C19H14F2N2/c1-23(2)19-15-7-4-3-6-14(15)13(12-22-19)10-11-16-17(20)8-5-9-18(16)21/h3-9,12H,1-2H3

Standard InChI Key:  PBSAPNMLMMODBN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4277401

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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: 308.33

Molecular Weight (Monoisotopic): 308.1125

AlogP: 3.98

#Rotatable Bonds: 1

Polar Surface Area: 16.13

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.55

CX LogP: 4.85

CX LogD: 4.85

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: -1.02

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