ID: ALA4441206

Max Phase: Preclinical

Molecular Formula: C25H31FN6S

Molecular Weight: 466.63

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)C(CNc1nccc(-c2sc(C3CCNCC3)nc2-c2ccc(F)cc2)n1)C1CC1

Standard InChI:  InChI=1S/C25H31FN6S/c1-32(2)21(16-3-4-16)15-29-25-28-14-11-20(30-25)23-22(17-5-7-19(26)8-6-17)31-24(33-23)18-9-12-27-13-10-18/h5-8,11,14,16,18,21,27H,3-4,9-10,12-13,15H2,1-2H3,(H,28,29,30)

Standard InChI Key:  PTIPLSJNGMHWDY-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: 466.63

Molecular Weight (Monoisotopic): 466.2315

AlogP: 4.63

#Rotatable Bonds: 8

Polar Surface Area: 65.97

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: 9.95

CX LogP: 4.15

CX LogD: -0.10

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: -1.23

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