ID: ALA5275916

Max Phase: Preclinical

Molecular Formula: C18H15BrN4O2

Molecular Weight: 399.25

Representations

Canonical SMILES:  CC(=O)N1CCOc2c1ccc1ncnc(Nc3cccc(Br)c3)c21

Standard InChI:  InChI=1S/C18H15BrN4O2/c1-11(24)23-7-8-25-17-15(23)6-5-14-16(17)18(21-10-20-14)22-13-4-2-3-12(19)9-13/h2-6,9-10H,7-8H2,1H3,(H,20,21,22)

Standard InChI Key:  HIGXXTJCUDZPMY-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: 399.25

Molecular Weight (Monoisotopic): 398.0378

AlogP: 3.88

#Rotatable Bonds: 2

Polar Surface Area: 67.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.66

CX LogP: 3.00

CX LogD: 3.00

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.71

Np Likeness Score: -1.33

References

1. Qin X, Liu P, Li Y, Hu L, Liao Y, Cao T, Yang L..  (2023)  Design, synthesis and biological evaluation of novel 3,4-dihydro-2H-[1,4]oxazino [2,3-f]quinazolin derivatives as EGFR-TKIs.,  80  [PMID:36509365] [10.1016/j.bmcl.2022.129104]

Source

Source(1):

• Scientific Literature