ID: ALA3765317

Max Phase: Preclinical

Molecular Formula: C29H29N3O4

Molecular Weight: 483.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)CCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1

Standard InChI:  InChI=1S/C29H29N3O4/c1-35-27(33)16-9-19-7-10-20(11-8-19)22-12-14-24-25(17-22)31-29(30)32(28(24)34)18-23-13-15-26(36-23)21-5-3-2-4-6-21/h2-8,10-12,14,17,23,26H,9,13,15-16,18H2,1H3,(H2,30,31)/t23-,26+/m0/s1

Standard InChI Key:  GXKJYSCBVVVXFY-JYFHCDHNSA-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: 483.57

Molecular Weight (Monoisotopic): 483.2158

AlogP: 4.67

#Rotatable Bonds: 7

Polar Surface Area: 96.44

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.31

CX LogP: 4.80

CX LogD: 4.80

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: -0.06

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