ID: ALA4797588

Max Phase: Preclinical

Molecular Formula: C19H14BrF3N4O2

Molecular Weight: 467.25

Molecule Type: Unknown

Representations

Canonical SMILES:  CNC(=O)c1ccccc1Oc1nc(Nc2cccc(C(F)(F)F)c2)ncc1Br

Standard InChI:  InChI=1S/C19H14BrF3N4O2/c1-24-16(28)13-7-2-3-8-15(13)29-17-14(20)10-25-18(27-17)26-12-6-4-5-11(9-12)19(21,22)23/h2-10H,1H3,(H,24,28)(H,25,26,27)

Standard InChI Key:  BQZYZJRYTJPGBF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 467.25

Molecular Weight (Monoisotopic): 466.0252

AlogP: 5.15

#Rotatable Bonds: 5

Polar Surface Area: 76.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.44

CX Basic pKa: 1.45

CX LogP: 4.98

CX LogD: 4.98

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: -1.59

References

1. Sun D,Yang Z,Zhen Y,Yang Y,Chen Y,Yuan Y,Zhang L,Zeng X,Chen L.  (2020)  Discovery of 5-bromo-4-phenoxy-N-phenylpyrimidin-2-amine derivatives as novel ULK1 inhibitors that block autophagy and induce apoptosis in non-small cell lung cancer.,  208  [PMID:32961380] [10.1016/j.ejmech.2020.112782]

Source

Source(1):

• Scientific Literature