ID: ALA4464784

Max Phase: Preclinical

Molecular Formula: C33H43N3O4

Molecular Weight: 545.72

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)NCC(C)(C)C)c2)c1

Standard InChI:  InChI=1S/C33H43N3O4/c1-32(2,3)22-34-30(38)24-14-10-15-25(19-24)31(39)36-28(18-23-12-8-7-9-13-23)29(37)21-35-33(4,5)26-16-11-17-27(20-26)40-6/h7-17,19-20,28-29,35,37H,18,21-22H2,1-6H3,(H,34,38)(H,36,39)/t28-,29+/m0/s1

Standard InChI Key:  GJKQZFJOCTXOHB-URLMMPGGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 545.72

Molecular Weight (Monoisotopic): 545.3254

AlogP: 4.70

#Rotatable Bonds: 12

Polar Surface Area: 99.69

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.87

CX Basic pKa: 8.85

CX LogP: 5.09

CX LogD: 3.63

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.26

Np Likeness Score: -0.57

References

1. Zogota R, Kinena L, Withers-Martinez C, Blackman MJ, Bobrovs R, Pantelejevs T, Kanepe-Lapsa I, Ozola V, Jaudzems K, Suna E, Jirgensons A..  (2019)  Peptidomimetic plasmepsin inhibitors with potent anti-malarial activity and selectivity against cathepsin D.,  163  [PMID:30529637] [10.1016/j.ejmech.2018.11.068]

Source

Source(1):

• Scientific Literature