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

ID: ALA4859095

Chembl Id: CHEMBL4859095

PubChem CID: 164615416

Max Phase: Preclinical

Molecular Formula: C21H19N3O3

Molecular Weight: 361.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(CN2CCOc3cc(-c4cncnc4)ccc3C2=O)c1

Standard InChI:  InChI=1S/C21H19N3O3/c1-26-18-4-2-3-15(9-18)13-24-7-8-27-20-10-16(5-6-19(20)21(24)25)17-11-22-14-23-12-17/h2-6,9-12,14H,7-8,13H2,1H3

Standard InChI Key:  UJXXWHCJRFOVSO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4859095

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 361.40

Molecular Weight (Monoisotopic): 361.1426

AlogP: 3.19

#Rotatable Bonds: 4

Polar Surface Area: 64.55

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.22

CX LogP: 2.23

CX LogD: 2.23

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: -1.03

References

1. Sun Y, Li Y, Miao Z, Yang R, Zhang Y, Wu M, Lin G, Li L..  (2021)  Discovery of 3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one derivatives as a new class of ROCK inhibitors for the treatment of glaucoma.,  45  [PMID:34044123] [10.1016/j.bmcl.2021.128138]

2. 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