ID: ALA3764738

Max Phase: Preclinical

Molecular Formula: C30H33N3O2

Molecular Weight: 467.61

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C30H33N3O2/c1-20(2)8-9-21-10-12-22(13-11-21)24-14-16-26-27(18-24)32-30(31)33(29(26)34)19-25-15-17-28(35-25)23-6-4-3-5-7-23/h3-7,10-14,16,18,20,25,28H,8-9,15,17,19H2,1-2H3,(H2,31,32)/t25-,28+/m0/s1

Standard InChI Key:  WWPKSOZODYTMPO-LBNVMWSVSA-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: 467.61

Molecular Weight (Monoisotopic): 467.2573

AlogP: 6.15

#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: 6.70

CX LogD: 6.70

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -0.03

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