4-(2,6-Difluorobenzyl)-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one

ID: ALA5176741

Chembl Id: CHEMBL5176741

PubChem CID: 168272568

Max Phase: Preclinical

Molecular Formula: C23H17F2N3O2

Molecular Weight: 405.40

Names and Identifiers

Canonical SMILES:  O=C1c2ccc(-c3cnc4[nH]ccc4c3)cc2OCCN1Cc1c(F)cccc1F

Standard InChI:  InChI=1S/C23H17F2N3O2/c24-19-2-1-3-20(25)18(19)13-28-8-9-30-21-11-14(4-5-17(21)23(28)29)16-10-15-6-7-26-22(15)27-12-16/h1-7,10-12H,8-9,13H2,(H,26,27)

Standard InChI Key:  QULTXQAUKTYKPV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5176741

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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: 405.40

Molecular Weight (Monoisotopic): 405.1289

AlogP: 4.54

#Rotatable Bonds: 3

Polar Surface Area: 58.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.10

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.54

Np Likeness Score: -0.92

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