ID: ALA4565096

Max Phase: Preclinical

Molecular Formula: C23H26FN5OS

Molecular Weight: 439.56

Molecule Type: Unknown

Representations

Canonical SMILES:  Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(NCC3CCCO3)n2)cc1

Standard InChI:  InChI=1S/C23H26FN5OS/c24-17-5-3-15(4-6-17)20-21(31-22(29-20)16-7-10-25-11-8-16)19-9-12-26-23(28-19)27-14-18-2-1-13-30-18/h3-6,9,12,16,18,25H,1-2,7-8,10-11,13-14H2,(H,26,27,28)

Standard InChI Key:  QYXAXYAWSXFMIM-UHFFFAOYSA-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: 439.56

Molecular Weight (Monoisotopic): 439.1842

AlogP: 4.46

#Rotatable Bonds: 6

Polar Surface Area: 71.96

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.85

CX LogP: 3.71

CX LogD: 1.32

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.59

Np Likeness Score: -1.10

References

1. Matralis AN, Malik A, Penzo M, Moreno I, Almela MJ, Camino I, Crespo B, Saadeddin A, Ghidelli-Disse S, Rueda L, Calderon F, Osborne SA, Drewes G, Böesche M, Fernández-Álvaro E, Martin Hernando JI, Baker DA..  (2019)  Development of Chemical Entities Endowed with Potent Fast-Killing Properties against Plasmodium falciparum Malaria Parasites.,  62  (20): [PMID:31566384] [10.1021/acs.jmedchem.9b01099]

Source

Source(1):

• Scientific Literature