ID: ALA4439775

Max Phase: Preclinical

Molecular Formula: C22H27FN6S

Molecular Weight: 426.57

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CCNc1nccc(-c2sc(C3CCNCC3)nc2-c2ccc(F)cc2)n1

Standard InChI:  InChI=1S/C22H27FN6S/c1-29(2)14-13-26-22-25-12-9-18(27-22)20-19(15-3-5-17(23)6-4-15)28-21(30-20)16-7-10-24-11-8-16/h3-6,9,12,16,24H,7-8,10-11,13-14H2,1-2H3,(H,25,26,27)

Standard InChI Key:  ZGWDQVVMELTLSM-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: 426.57

Molecular Weight (Monoisotopic): 426.2002

AlogP: 3.85

#Rotatable Bonds: 7

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: 9.88

CX LogP: 3.31

CX LogD: -0.34

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: -1.36

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