8-(6-Fluoropyridin-3-yl)-4-(3-methoxybenzyl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one

ID: ALA5192903

Chembl Id: CHEMBL5192903

PubChem CID: 168286584

Max Phase: Preclinical

Molecular Formula: C22H19FN2O3

Molecular Weight: 378.40

Names and Identifiers

Canonical SMILES:  COc1cccc(CN2CCOc3cc(-c4ccc(F)nc4)ccc3C2=O)c1

Standard InChI:  InChI=1S/C22H19FN2O3/c1-27-18-4-2-3-15(11-18)14-25-9-10-28-20-12-16(5-7-19(20)22(25)26)17-6-8-21(23)24-13-17/h2-8,11-13H,9-10,14H2,1H3

Standard InChI Key:  OENYYMXIIDSLLD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5192903

   ---

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: 378.40

Molecular Weight (Monoisotopic): 378.1380

AlogP: 3.93

#Rotatable Bonds: 4

Polar Surface Area: 51.66

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.48

CX LogD: 3.48

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: -1.06

References

1. Li Y, Zhang L, Yang R, Qiao Z, Wu M, Huang C, Tian C, Luo X, Yang W, Zhang Y, Li L, Yang S..  (2022)  Discovery of 3,4-Dihydrobenzo[f][1,4]oxazepin-5(2H)-one Derivatives as a New Class of Selective TNIK Inhibitors and Evaluation of Their Anti-Colorectal Cancer Effects.,  65  (3.0): [PMID:34985886] [10.1021/acs.jmedchem.1c00672]

Source

Source(1):

• Scientific Literature