ID: ALA3763442

Max Phase: Preclinical

Molecular Formula: C33H31N3O2

Molecular Weight: 501.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc2cc(-c3ccc(CCc4ccccc4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1

Standard InChI:  InChI=1S/C33H31N3O2/c34-33-35-30-21-27(25-15-13-24(14-16-25)12-11-23-7-3-1-4-8-23)17-19-29(30)32(37)36(33)22-28-18-20-31(38-28)26-9-5-2-6-10-26/h1-10,13-17,19,21,28,31H,11-12,18,20,22H2,(H2,34,35)/t28-,31+/m0/s1

Standard InChI Key:  WONFBFPBJGJPFY-QCENPCRXSA-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: 501.63

Molecular Weight (Monoisotopic): 501.2416

AlogP: 6.35

#Rotatable Bonds: 7

Polar Surface Area: 70.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.22

CX LogP: 7.11

CX LogD: 7.11

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.28

Np Likeness Score: -0.09

References

1. Rasina D, Otikovs M, Leitans J, Recacha R, Borysov OV, Kanepe-Lapsa I, Domraceva I, Pantelejevs T, Tars K, Blackman MJ, Jaudzems K, Jirgensons A..  (2016)  Fragment-Based Discovery of 2-Aminoquinazolin-4(3H)-ones As Novel Class Nonpeptidomimetic Inhibitors of the Plasmepsins I, II, and IV.,  59  (1): [PMID:26670264] [10.1021/acs.jmedchem.5b01558]

Source

Source(1):

• Scientific Literature