ID: ALA5218945

Max Phase: Preclinical

Molecular Formula: C16H12N6O

Molecular Weight: 304.31

Representations

Canonical SMILES:  NC(=O)c1cc2c(N)ncnc2cc1-c1ccc2[nH]cnc2c1

Standard InChI:  InChI=1S/C16H12N6O/c17-15-11-4-10(16(18)23)9(5-13(11)20-7-22-15)8-1-2-12-14(3-8)21-6-19-12/h1-7H,(H2,18,23)(H,19,21)(H2,17,20,22)

Standard InChI Key:  WATBHWIEDLGEPQ-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: 304.31

Molecular Weight (Monoisotopic): 304.1073

AlogP: 1.85

#Rotatable Bonds: 2

Polar Surface Area: 123.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.07

CX Basic pKa: 5.70

CX LogP: 0.97

CX LogD: 0.97

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.52

Np Likeness Score: -0.72

References

1. Misehe M, Klima M, Matoušová M, Chalupská D, Dejmek M, Šála M, Mertlíková-Kaiserová H, Boura E, Nencka R..  (2022)  Structure-based design and modular synthesis of novel PI4K class II inhibitors bearing a 4-aminoquinazoline scaffold.,  76  [PMID:36184029] [10.1016/j.bmcl.2022.129010]

Source

Source(1):

• Scientific Literature