ID: ALA5196290

Max Phase: Preclinical

Molecular Formula: C24H18F3N3O2

Molecular Weight: 437.42

Representations

Canonical SMILES:  O=C1c2ccc(-c3cnc4[nH]ccc4c3)cc2OCCN1Cc1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C24H18F3N3O2/c25-24(26,27)19-4-1-15(2-5-19)14-30-9-10-32-21-12-16(3-6-20(21)23(30)31)18-11-17-7-8-28-22(17)29-13-18/h1-8,11-13H,9-10,14H2,(H,28,29)

Standard InChI Key:  UZNHHZOCBHSXLD-UHFFFAOYSA-N

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

Properties

Molecular Weight: 437.42

Molecular Weight (Monoisotopic): 437.1351

AlogP: 5.28

#Rotatable Bonds: 3

Polar Surface Area: 58.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.10

CX LogP: 4.44

CX LogD: 4.44

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -0.96

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