2-(3-fluorostyryl)quinazolin-4(3H)-one

ID: ALA5267057

Chembl Id: CHEMBL5267057

Max Phase: Preclinical

Molecular Formula: C16H11FN2O

Molecular Weight: 266.27

Names and Identifiers

Canonical SMILES:  O=c1[nH]c(/C=C/c2cccc(F)c2)nc2ccccc12

Standard InChI:  InChI=1S/C16H11FN2O/c17-12-5-3-4-11(10-12)8-9-15-18-14-7-2-1-6-13(14)16(20)19-15/h1-10H,(H,18,19,20)/b9-8+

Standard InChI Key:  ZFGIVIZXCYOWBK-CMDGGOBGSA-N

Alternative Forms

1. Parent:

   

   ALA5267057

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 266.27

Molecular Weight (Monoisotopic): 266.0855

AlogP: 3.23

#Rotatable Bonds: 2

Polar Surface Area: 45.75

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.96

CX Basic pKa: 4.74

CX LogP: 3.28

CX LogD: 3.28

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -1.10

References

1. Zheng L, Ren R, Sun X, Zou Y, Shi Y, Di B, Niu MM..  (2021)  Discovery of a Dual Tubulin and Poly(ADP-Ribose) Polymerase-1 Inhibitor by Structure-Based Pharmacophore Modeling, Virtual Screening, Molecular Docking, and Biological Evaluation.,  64  (21.0): [PMID:34670362] [10.1021/acs.jmedchem.1c00932]

2. Parshuram Satpute D, Shirwadkar U, Kumar Tharalla A, Dattatray Shinde S, Nikhil Vaidya G, Joshi S, Patel Vatsa P, Jain A, Singh AA, Garg R, Mandoli A, Kumar D..  (2023)  Discovery of fluorinated 2‑Styryl 4(3H)-quinazolinone as potential therapeutic hit for oral cancer.,  81  [PMID:36796126] [10.1016/j.bmc.2023.117193]

Source

Source(1):

• Scientific Literature