ID: ALA4454838

Max Phase: Preclinical

Molecular Formula: C21H24FN5OS

Molecular Weight: 413.52

Molecule Type: Unknown

Representations

Canonical SMILES:  COCCNc1nccc(-c2sc(C3CCNCC3)nc2-c2ccc(F)cc2)n1

Standard InChI:  InChI=1S/C21H24FN5OS/c1-28-13-12-25-21-24-11-8-17(26-21)19-18(14-2-4-16(22)5-3-14)27-20(29-19)15-6-9-23-10-7-15/h2-5,8,11,15,23H,6-7,9-10,12-13H2,1H3,(H,24,25,26)

Standard InChI Key:  NYFWYWODSVOXOB-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: 413.52

Molecular Weight (Monoisotopic): 413.1686

AlogP: 3.93

#Rotatable Bonds: 7

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: 3.25

CX LogD: 0.86

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -1.35

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