ID: ALA4444869

Max Phase: Preclinical

Molecular Formula: C28H35FN6OS

Molecular Weight: 522.69

Molecule Type: Unknown

Representations

Canonical SMILES:  Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(N3CCC(CN4CCOCC4)CC3)n2)cc1

Standard InChI:  InChI=1S/C28H35FN6OS/c29-23-3-1-21(2-4-23)25-26(37-27(33-25)22-5-10-30-11-6-22)24-7-12-31-28(32-24)35-13-8-20(9-14-35)19-34-15-17-36-18-16-34/h1-4,7,12,20,22,30H,5-6,8-11,13-19H2

Standard InChI Key:  WTYRMTAZEGXJIB-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: 522.69

Molecular Weight (Monoisotopic): 522.2577

AlogP: 4.42

#Rotatable Bonds: 6

Polar Surface Area: 66.41

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.86

CX LogP: 4.20

CX LogD: 1.11

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.51

Np Likeness Score: -1.53

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