ID: ALA3763261

Max Phase: Preclinical

Molecular Formula: C29H31N3O2

Molecular Weight: 453.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1

Standard InChI:  InChI=1S/C29H31N3O2/c1-2-3-7-20-10-12-21(13-11-20)23-14-16-25-26(18-23)31-29(30)32(28(25)33)19-24-15-17-27(34-24)22-8-5-4-6-9-22/h4-6,8-14,16,18,24,27H,2-3,7,15,17,19H2,1H3,(H2,30,31)/t24-,27+/m0/s1

Standard InChI Key:  AITYRGXUVZLLCM-RPLLCQBOSA-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: 453.59

Molecular Weight (Monoisotopic): 453.2416

AlogP: 5.91

#Rotatable Bonds: 7

Polar Surface Area: 70.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.19

CX LogP: 6.42

CX LogD: 6.42

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -0.11

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