ID: ALA5219070

Max Phase: Preclinical

Molecular Formula: C15H13N5O2

Molecular Weight: 295.30

Representations

Canonical SMILES:  NC(=O)c1cc2c(N)ncnc2cc1-c1cncc(CO)c1

Standard InChI:  InChI=1S/C15H13N5O2/c16-14-12-2-11(15(17)22)10(3-13(12)19-7-20-14)9-1-8(6-21)4-18-5-9/h1-5,7,21H,6H2,(H2,17,22)(H2,16,19,20)

Standard InChI Key:  AAOFLMYTBOGLRS-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: 295.30

Molecular Weight (Monoisotopic): 295.1069

AlogP: 0.87

#Rotatable Bonds: 3

Polar Surface Area: 128.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.63

CX LogP: -0.30

CX LogD: -0.30

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.66

Np Likeness Score: -0.38

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