ID: ALA5220999

Max Phase: Preclinical

Molecular Formula: C16H12N4O3

Molecular Weight: 308.30

Representations

Canonical SMILES:  NC(=O)c1cc2c(N)ncnc2cc1-c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C16H12N4O3/c17-15-11-4-10(16(18)21)9(5-12(11)19-6-20-15)8-1-2-13-14(3-8)23-7-22-13/h1-6H,7H2,(H2,18,21)(H2,17,19,20)

Standard InChI Key:  BOVRDQZOWROYFT-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: 308.30

Molecular Weight (Monoisotopic): 308.0909

AlogP: 1.71

#Rotatable Bonds: 2

Polar Surface Area: 113.35

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.45

CX LogP: 1.31

CX LogD: 1.31

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: -0.28

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