5-(4-(3-Methoxybenzyl)-5-oxo-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-8-yl)picolinaldehyde

ID: ALA5186211

Chembl Id: CHEMBL5186211

PubChem CID: 168281448

Max Phase: Preclinical

Molecular Formula: C23H20N2O4

Molecular Weight: 388.42

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H20N2O4/c1-28-20-4-2-3-16(11-20)14-25-9-10-29-22-12-17(6-8-21(22)23(25)27)18-5-7-19(15-26)24-13-18/h2-8,11-13,15H,9-10,14H2,1H3

Standard InChI Key:  QMXJJFNTGSBXQK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5186211

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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: 388.42

Molecular Weight (Monoisotopic): 388.1423

AlogP: 3.60

#Rotatable Bonds: 5

Polar Surface Area: 68.73

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.06

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.62

Np Likeness Score: -0.83

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