ID: ALA4461850

Max Phase: Preclinical

Molecular Formula: C24H29FN6S2

Molecular Weight: 484.67

Molecule Type: Unknown

Representations

Canonical SMILES:  Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(NCCN3CCSCC3)n2)cc1

Standard InChI:  InChI=1S/C24H29FN6S2/c25-19-3-1-17(2-4-19)21-22(33-23(30-21)18-5-8-26-9-6-18)20-7-10-27-24(29-20)28-11-12-31-13-15-32-16-14-31/h1-4,7,10,18,26H,5-6,8-9,11-16H2,(H,27,28,29)

Standard InChI Key:  XWMBNHQWCOHJQH-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: 484.67

Molecular Weight (Monoisotopic): 484.1879

AlogP: 4.33

#Rotatable Bonds: 7

Polar Surface Area: 65.97

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.86

CX LogP: 3.67

CX LogD: 0.87

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: -1.59

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