4-(3-Methoxybenzyl)-8-(2-methoxypyridin-4-yl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one

ID: ALA5202137

Chembl Id: CHEMBL5202137

PubChem CID: 168290896

Max Phase: Preclinical

Molecular Formula: C23H22N2O4

Molecular Weight: 390.44

Names and Identifiers

Canonical SMILES:  COc1cccc(CN2CCOc3cc(-c4ccnc(OC)c4)ccc3C2=O)c1

Standard InChI:  InChI=1S/C23H22N2O4/c1-27-19-5-3-4-16(12-19)15-25-10-11-29-21-13-17(6-7-20(21)23(25)26)18-8-9-24-22(14-18)28-2/h3-9,12-14H,10-11,15H2,1-2H3

Standard InChI Key:  OQVANKNCWRWMFP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5202137

   ---

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: 390.44

Molecular Weight (Monoisotopic): 390.1580

AlogP: 3.80

#Rotatable Bonds: 5

Polar Surface Area: 60.89

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.80

CX LogP: 3.38

CX LogD: 3.38

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.66

Np Likeness Score: -1.02

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