ID: ALA4546797

Max Phase: Preclinical

Molecular Formula: C36H48N4O5

Molecular Weight: 616.80

Molecule Type: Unknown

Representations

Canonical SMILES:  COCCNC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(N2CCCCC2)c1

Standard InChI:  InChI=1S/C36H48N4O5/c1-36(2,29-14-11-15-31(24-29)45-4)38-25-33(41)32(20-26-12-7-5-8-13-26)39-35(43)28-21-27(34(42)37-16-19-44-3)22-30(23-28)40-17-9-6-10-18-40/h5,7-8,11-15,21-24,32-33,38,41H,6,9-10,16-20,25H2,1-4H3,(H,37,42)(H,39,43)/t32-,33+/m0/s1

Standard InChI Key:  LENHFBMFSSMDGV-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: 4.29

#Rotatable Bonds: 15

Polar Surface Area: 112.16

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.92

CX Basic pKa: 8.85

CX LogP: 4.38

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.19

Np Likeness Score: -0.80

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