ID: ALA3763489

Max Phase: Preclinical

Molecular Formula: C35H35N3O2

Molecular Weight: 529.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc2cc(-c3ccc(CCCCc4ccccc4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1

Standard InChI:  InChI=1S/C35H35N3O2/c36-35-37-32-23-29(27-17-15-26(16-18-27)12-8-7-11-25-9-3-1-4-10-25)19-21-31(32)34(39)38(35)24-30-20-22-33(40-30)28-13-5-2-6-14-28/h1-6,9-10,13-19,21,23,30,33H,7-8,11-12,20,22,24H2,(H2,36,37)/t30-,33+/m0/s1

Standard InChI Key:  IWRVBCSYTDOZME-BZKUTMRRSA-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: 529.68

Molecular Weight (Monoisotopic): 529.2729

AlogP: 7.13

#Rotatable Bonds: 9

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: 5.19

CX LogP: 8.00

CX LogD: 7.99

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -0.07

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