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

ID: ALA5189456

Chembl Id: CHEMBL5189456

PubChem CID: 168282033

Max Phase: Preclinical

Molecular Formula: C26H27NO6

Molecular Weight: 449.50

Names and Identifiers

Canonical SMILES:  COc1cccc(CN2CCOc3cc(-c4cc(OC)c(OC)c(OC)c4)ccc3C2=O)c1

Standard InChI:  InChI=1S/C26H27NO6/c1-29-20-7-5-6-17(12-20)16-27-10-11-33-22-13-18(8-9-21(22)26(27)28)19-14-23(30-2)25(32-4)24(15-19)31-3/h5-9,12-15H,10-11,16H2,1-4H3

Standard InChI Key:  KFKLKLFTFYFDLN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5189456

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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: 449.50

Molecular Weight (Monoisotopic): 449.1838

AlogP: 4.42

#Rotatable Bonds: 7

Polar Surface Area: 66.46

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.53

Np Likeness Score: -0.50

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