ID: ALA4437350

Max Phase: Preclinical

Molecular Formula: C26H31FN6S

Molecular Weight: 478.64

Molecule Type: Unknown

Representations

Canonical SMILES:  Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(N3CCC(N4CCC4)CC3)n2)cc1

Standard InChI:  InChI=1S/C26H31FN6S/c27-20-4-2-18(3-5-20)23-24(34-25(31-23)19-6-11-28-12-7-19)22-8-13-29-26(30-22)33-16-9-21(10-17-33)32-14-1-15-32/h2-5,8,13,19,21,28H,1,6-7,9-12,14-17H2

Standard InChI Key:  JVTYWDJJDKFXDH-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: 478.64

Molecular Weight (Monoisotopic): 478.2315

AlogP: 4.55

#Rotatable Bonds: 5

Polar Surface Area: 57.18

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.88

CX LogP: 3.84

CX LogD: 0.12

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.58

Np Likeness Score: -1.37

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