ID: ALA5199307

Max Phase: Preclinical

Molecular Formula: C23H18N4O4

Molecular Weight: 414.42

Representations

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

Standard InChI:  InChI=1S/C23H18N4O4/c28-23-20-5-4-16(18-11-17-6-7-24-22(17)25-13-18)12-21(20)31-9-8-26(23)14-15-2-1-3-19(10-15)27(29)30/h1-7,10-13H,8-9,14H2,(H,24,25)

Standard InChI Key:  VKOAPZXIQKHBLG-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: 414.42

Molecular Weight (Monoisotopic): 414.1328

AlogP: 4.17

#Rotatable Bonds: 4

Polar Surface Area: 101.36

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.10

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.40

Np Likeness Score: -1.20

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