ID: ALA5186892

Max Phase: Preclinical

Molecular Formula: C24H18F3N3O3

Molecular Weight: 453.42

Representations

Canonical SMILES:  O=C1c2ccc(-c3cnc4[nH]ccc4c3)cc2OCCN1Cc1cccc(OC(F)(F)F)c1

Standard InChI:  InChI=1S/C24H18F3N3O3/c25-24(26,27)33-19-3-1-2-15(10-19)14-30-8-9-32-21-12-16(4-5-20(21)23(30)31)18-11-17-6-7-28-22(17)29-13-18/h1-7,10-13H,8-9,14H2,(H,28,29)

Standard InChI Key:  SLRJDUTUTXOEOI-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: 453.42

Molecular Weight (Monoisotopic): 453.1300

AlogP: 5.16

#Rotatable Bonds: 4

Polar Surface Area: 67.45

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.10

CX LogP: 4.99

CX LogD: 4.99

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: -1.01

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