ID: ALA4470195

Max Phase: Preclinical

Molecular Formula: C40H48N4O4

Molecular Weight: 648.85

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NCc3ccccc3)cc(N3CCCCC3)c2)c1

Standard InChI:  InChI=1S/C40H48N4O4/c1-40(2,33-18-13-19-35(26-33)48-3)42-28-37(45)36(22-29-14-7-4-8-15-29)43-39(47)32-23-31(24-34(25-32)44-20-11-6-12-21-44)38(46)41-27-30-16-9-5-10-17-30/h4-5,7-10,13-19,23-26,36-37,42,45H,6,11-12,20-22,27-28H2,1-3H3,(H,41,46)(H,43,47)/t36-,37+/m0/s1

Standard InChI Key:  YAXAZYXURMLPBG-PQQNNWGCSA-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: 648.85

Molecular Weight (Monoisotopic): 648.3676

AlogP: 5.84

#Rotatable Bonds: 14

Polar Surface Area: 102.93

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.92

CX Basic pKa: 8.85

CX LogP: 6.15

CX LogD: 4.69

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.14

Np Likeness Score: -0.73

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