ID: ALA4449532

Max Phase: Preclinical

Molecular Formula: C34H44FN3O4

Molecular Weight: 577.74

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C34H44FN3O4/c1-6-16-38(17-7-2)33(41)26-19-25(20-28(35)21-26)32(40)37-30(18-24-12-9-8-10-13-24)31(39)23-36-34(3,4)27-14-11-15-29(22-27)42-5/h8-15,19-22,30-31,36,39H,6-7,16-18,23H2,1-5H3,(H,37,40)/t30-,31+/m0/s1

Standard InChI Key:  KGUVGCXOHCGRTK-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: 577.74

Molecular Weight (Monoisotopic): 577.3316

AlogP: 5.32

#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: 13.67

CX Basic pKa: 8.85

CX LogP: 5.59

CX LogD: 4.13

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: -0.93

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