ID: ALA4229080

Max Phase: Preclinical

Molecular Formula: C26H24N4O3

Molecular Weight: 440.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1ccc(-c2cc(-c3ccccc3)cc3nc(N)n(CC4CCCO4)c(=O)c23)cc1

Standard InChI:  InChI=1S/C26H24N4O3/c27-24(31)18-10-8-17(9-11-18)21-13-19(16-5-2-1-3-6-16)14-22-23(21)25(32)30(26(28)29-22)15-20-7-4-12-33-20/h1-3,5-6,8-11,13-14,20H,4,7,12,15H2,(H2,27,31)(H2,28,29)

Standard InChI Key:  YJVGGOHDMVXVFX-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 440.50

Molecular Weight (Monoisotopic): 440.1848

AlogP: 3.59

#Rotatable Bonds: 5

Polar Surface Area: 113.23

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: 2.54

CX LogP: 3.28

CX LogD: 3.28

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -0.62

References

1. Rasina D, Stakanovs G, Borysov OV, Pantelejevs T, Bobrovs R, Kanepe-Lapsa I, Tars K, Jaudzems K, Jirgensons A..  (2018)  2-Aminoquinazolin-4(3H)-one based plasmepsin inhibitors with improved hydrophilicity and selectivity.,  26  (9): [PMID:29636223] [10.1016/j.bmc.2018.04.012]

Source

Source(1):

• Scientific Literature