ID: ALA4453065

Max Phase: Preclinical

Molecular Formula: C37H50N4O6

Molecular Weight: 646.83

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N(CCO)CCO)cc(N3CCCCC3)c2)c1

Standard InChI:  InChI=1S/C37H50N4O6/c1-37(2,30-13-10-14-32(25-30)47-3)38-26-34(44)33(21-27-11-6-4-7-12-27)39-35(45)28-22-29(36(46)41(17-19-42)18-20-43)24-31(23-28)40-15-8-5-9-16-40/h4,6-7,10-14,22-25,33-34,38,42-44H,5,8-9,15-21,26H2,1-3H3,(H,39,45)/t33-,34+/m0/s1

Standard InChI Key:  LZAOFFKQJKSBBG-SZAHLOSFSA-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: 646.83

Molecular Weight (Monoisotopic): 646.3730

AlogP: 3.34

#Rotatable Bonds: 16

Polar Surface Area: 134.60

Molecular Species: BASE

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.85

CX LogP: 3.27

CX LogD: 1.81

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.16

Np Likeness Score: -0.85

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