ID: ALA5220692

Max Phase: Preclinical

Molecular Formula: C17H13N5O

Molecular Weight: 303.32

Representations

Canonical SMILES:  NC(=O)c1cc2c(N)ncnc2cc1-c1ccc2cc[nH]c2c1

Standard InChI:  InChI=1S/C17H13N5O/c18-16-13-6-12(17(19)23)11(7-15(13)21-8-22-16)10-2-1-9-3-4-20-14(9)5-10/h1-8,20H,(H2,19,23)(H2,18,21,22)

Standard InChI Key:  FBHHPRBEZWKUQB-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: 303.32

Molecular Weight (Monoisotopic): 303.1120

AlogP: 2.46

#Rotatable Bonds: 2

Polar Surface Area: 110.68

Molecular Species: NEUTRAL

HBA: 4

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: 1.79

CX LogD: 1.79

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.53

Np Likeness Score: -0.43

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