ID: ALA4515147

Max Phase: Preclinical

Molecular Formula: C38H52N4O4

Molecular Weight: 628.86

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C38H52N4O4/c1-37(2,3)26-39-35(44)28-21-29(23-31(22-28)42-18-11-8-12-19-42)36(45)41-33(20-27-14-9-7-10-15-27)34(43)25-40-38(4,5)30-16-13-17-32(24-30)46-6/h7,9-10,13-17,21-24,33-34,40,43H,8,11-12,18-20,25-26H2,1-6H3,(H,39,44)(H,41,45)/t33-,34+/m0/s1

Standard InChI Key:  NKSLZHUZXVIXOR-SZAHLOSFSA-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: 628.86

Molecular Weight (Monoisotopic): 628.3989

AlogP: 5.69

#Rotatable Bonds: 13

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: 6.04

CX LogD: 4.59

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.19

Np Likeness Score: -0.76

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