ID: ALA4533511

Max Phase: Preclinical

Molecular Formula: C37H50N4O5

Molecular Weight: 630.83

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)O)cc(N3CCCCC3)c2)c1

Standard InChI:  InChI=1S/C37H50N4O5/c1-36(2,45)25-38-34(43)27-20-28(22-30(21-27)41-17-10-7-11-18-41)35(44)40-32(19-26-13-8-6-9-14-26)33(42)24-39-37(3,4)29-15-12-16-31(23-29)46-5/h6,8-9,12-16,20-23,32-33,39,42,45H,7,10-11,17-19,24-25H2,1-5H3,(H,38,43)(H,40,44)/t32-,33+/m0/s1

Standard InChI Key:  IGDREXIRARRTCV-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: 630.83

Molecular Weight (Monoisotopic): 630.3781

AlogP: 4.41

#Rotatable Bonds: 14

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: 13.88

CX Basic pKa: 8.85

CX LogP: 4.43

CX LogD: 2.97

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.18

Np Likeness Score: -0.57

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