ID: ALA4449824

Max Phase: Preclinical

Molecular Formula: C41H58N4O5

Molecular Weight: 686.94

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C41H58N4O5/c1-8-20-44(21-9-2)39(48)32-25-31(26-33(27-32)40(49)45(22-10-3)23-11-4)38(47)43-36(24-30-16-13-12-14-17-30)37(46)29-42-41(5,6)34-18-15-19-35(28-34)50-7/h12-19,25-28,36-37,42,46H,8-11,20-24,29H2,1-7H3,(H,43,47)/t36-,37+/m0/s1

Standard InChI Key:  BQFXWLYPYJMHKI-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: 686.94

Molecular Weight (Monoisotopic): 686.4407

AlogP: 6.45

#Rotatable Bonds: 20

Polar Surface Area: 111.21

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.72

CX Basic pKa: 8.85

CX LogP: 6.50

CX LogD: 5.04

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.13

Np Likeness Score: -0.61

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