ID: ALA4561558

Max Phase: Preclinical

Molecular Formula: C35H46N4O4

Molecular Weight: 586.78

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C35H46N4O4/c1-35(2,28-15-12-16-30(23-28)43-5)36-24-32(40)31(19-25-13-8-6-9-14-25)37-33(41)26-20-27(34(42)38(3)4)22-29(21-26)39-17-10-7-11-18-39/h6,8-9,12-16,20-23,31-32,36,40H,7,10-11,17-19,24H2,1-5H3,(H,37,41)/t31-,32+/m0/s1

Standard InChI Key:  CLPJFWBCLJHKBP-AJQTZOPKSA-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: 586.78

Molecular Weight (Monoisotopic): 586.3519

AlogP: 4.61

#Rotatable Bonds: 12

Polar Surface Area: 94.14

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.85

CX LogP: 4.65

CX LogD: 3.19

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.29

Np Likeness Score: -0.87

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