ID: ALA4522288

Max Phase: Preclinical

Molecular Formula: C35H44N4O4

Molecular Weight: 584.76

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C35H44N4O4/c1-6-16-39(17-7-2)34(42)28-19-26(23-36)18-27(21-28)33(41)38-31(20-25-12-9-8-10-13-25)32(40)24-37-35(3,4)29-14-11-15-30(22-29)43-5/h8-15,18-19,21-22,31-32,37,40H,6-7,16-17,20,24H2,1-5H3,(H,38,41)/t31-,32+/m0/s1

Standard InChI Key:  GBIXFQIQEIDDLN-AJQTZOPKSA-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: 584.76

Molecular Weight (Monoisotopic): 584.3363

AlogP: 5.06

#Rotatable Bonds: 15

Polar Surface Area: 114.69

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.75

CX Basic pKa: 8.85

CX LogP: 5.30

CX LogD: 3.84

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.23

Np Likeness Score: -0.96

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