ID: ALA5218823

Max Phase: Preclinical

Molecular Formula: C16H14N4O2

Molecular Weight: 294.31

Representations

Canonical SMILES:  NC(=O)c1cc2c(N)ncnc2cc1-c1cccc(CO)c1

Standard InChI:  InChI=1S/C16H14N4O2/c17-15-13-5-12(16(18)22)11(6-14(13)19-8-20-15)10-3-1-2-9(4-10)7-21/h1-6,8,21H,7H2,(H2,18,22)(H2,17,19,20)

Standard InChI Key:  UNWGLQGHMTWDJL-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: 294.31

Molecular Weight (Monoisotopic): 294.1117

AlogP: 1.47

#Rotatable Bonds: 3

Polar Surface Area: 115.12

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.45

CX LogP: 0.92

CX LogD: 0.92

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -0.23

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