ID: ALA4542566

Max Phase: Preclinical

Molecular Formula: C37H51N5O4

Molecular Weight: 629.85

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C37H51N5O4/c1-37(2,30-15-12-16-32(25-30)46-5)39-26-34(43)33(21-27-13-8-6-9-14-27)40-36(45)29-22-28(35(44)38-17-20-41(3)4)23-31(24-29)42-18-10-7-11-19-42/h6,8-9,12-16,22-25,33-34,39,43H,7,10-11,17-21,26H2,1-5H3,(H,38,44)(H,40,45)/t33-,34+/m0/s1

Standard InChI Key:  FXMLQRDALQEISW-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: 629.85

Molecular Weight (Monoisotopic): 629.3941

AlogP: 4.20

#Rotatable Bonds: 15

Polar Surface Area: 106.17

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: 9.01

CX LogP: 4.44

CX LogD: 1.84

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.20

Np Likeness Score: -0.83

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