ID: ALA4586892

Max Phase: Preclinical

Molecular Formula: C35H44F3N3O4

Molecular Weight: 627.75

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C35H44F3N3O4/c1-6-16-41(17-7-2)33(44)26-19-25(20-28(21-26)35(36,37)38)32(43)40-30(18-24-12-9-8-10-13-24)31(42)23-39-34(3,4)27-14-11-15-29(22-27)45-5/h8-15,19-22,30-31,39,42H,6-7,16-18,23H2,1-5H3,(H,40,43)/t30-,31+/m0/s1

Standard InChI Key:  KTBBODWOBFLAOA-IOWSJCHKSA-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: 627.75

Molecular Weight (Monoisotopic): 627.3284

AlogP: 6.20

#Rotatable Bonds: 15

Polar Surface Area: 90.90

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.83

CX Basic pKa: 8.85

CX LogP: 6.32

CX LogD: 4.87

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.19

Np Likeness Score: -0.87

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