ID: ALA4551036

Max Phase: Preclinical

Molecular Formula: C27H33FN6OS

Molecular Weight: 508.67

Molecule Type: Unknown

Representations

Canonical SMILES:  Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(N3CCC(N4CCOCC4)CC3)n2)cc1

Standard InChI:  InChI=1S/C27H33FN6OS/c28-21-3-1-19(2-4-21)24-25(36-26(32-24)20-5-10-29-11-6-20)23-7-12-30-27(31-23)34-13-8-22(9-14-34)33-15-17-35-18-16-33/h1-4,7,12,20,22,29H,5-6,8-11,13-18H2

Standard InChI Key:  HBIBXIPSNUTYOO-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: 508.67

Molecular Weight (Monoisotopic): 508.2421

AlogP: 4.17

#Rotatable Bonds: 5

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: 9.85

CX LogP: 3.74

CX LogD: 1.09

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.55

Np Likeness Score: -1.43

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