ID: ALA4290074

Max Phase: Preclinical

Molecular Formula: C15H8F2N2

Molecular Weight: 254.24

Molecule Type: Small molecule

Associated Items:

Representations

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

Associated Targets(Human)

LS174T 446 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 254.24Molecular Weight (Monoisotopic): 254.0656AlogP: 3.24#Rotatable Bonds: 0
Polar Surface Area: 28.68Molecular Species: NEUTRALHBA: 1HBD: 1
#RO5 Violations: 0HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.28CX Basic pKa: 1.70CX LogP: 3.70CX LogD: 3.70
Aromatic Rings: 3Heavy Atoms: 19QED Weighted: 0.61Np 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.,  (1): [PMID:29527286] [10.1039/C7MD00393E]

Source