ID: ALA4569382

Max Phase: Preclinical

Molecular Formula: C36H48N4O5

Molecular Weight: 616.80

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C36H48N4O5/c1-36(2,29-14-10-15-31(24-29)45-3)38-25-33(42)32(20-26-12-6-4-7-13-26)39-35(44)28-21-27(34(43)37-16-11-19-41)22-30(23-28)40-17-8-5-9-18-40/h4,6-7,10,12-15,21-24,32-33,38,41-42H,5,8-9,11,16-20,25H2,1-3H3,(H,37,43)(H,39,44)/t32-,33+/m0/s1

Standard InChI Key:  DHCRLVYXJVDQLW-JHOUSYSJSA-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: 616.80

Molecular Weight (Monoisotopic): 616.3625

AlogP: 4.02

#Rotatable Bonds: 15

Polar Surface Area: 123.16

Molecular Species: BASE

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.92

CX Basic pKa: 8.85

CX LogP: 3.79

CX LogD: 2.33

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.16

Np Likeness Score: -0.62

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