ID: ALA5209377

Max Phase: Preclinical

Molecular Formula: C23H20N4O3

Molecular Weight: 400.44

Representations

Canonical SMILES:  COc1cccc(CN2CCOc3cc(-c4cnc(N)c(C#N)c4)ccc3C2=O)c1

Standard InChI:  InChI=1S/C23H20N4O3/c1-29-19-4-2-3-15(9-19)14-27-7-8-30-21-11-16(5-6-20(21)23(27)28)18-10-17(12-24)22(25)26-13-18/h2-6,9-11,13H,7-8,14H2,1H3,(H2,25,26)

Standard InChI Key:  QHGWNRZWFWSPCS-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: 400.44

Molecular Weight (Monoisotopic): 400.1535

AlogP: 3.25

#Rotatable Bonds: 4

Polar Surface Area: 101.47

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.70

CX LogP: 2.56

CX LogD: 2.56

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.72

Np Likeness Score: -1.04

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