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

ID: ALA5197043

Chembl Id: CHEMBL5197043

PubChem CID: 168287226

Max Phase: Preclinical

Molecular Formula: C23H18FN3O2

Molecular Weight: 387.41

Names and Identifiers

Canonical SMILES:  O=C1c2ccc(-c3cnc4[nH]ccc4c3)cc2OCCN1Cc1ccccc1F

Standard InChI:  InChI=1S/C23H18FN3O2/c24-20-4-2-1-3-17(20)14-27-9-10-29-21-12-15(5-6-19(21)23(27)28)18-11-16-7-8-25-22(16)26-13-18/h1-8,11-13H,9-10,14H2,(H,25,26)

Standard InChI Key:  HCMGZHCRNKMDFK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5197043

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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: 387.41

Molecular Weight (Monoisotopic): 387.1383

AlogP: 4.40

#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: 3.70

CX LogD: 3.70

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -1.05

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