ID: ALA4566303

Max Phase: Preclinical

Molecular Formula: C24H31N7S

Molecular Weight: 449.63

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3CN3CCCCC3)n2)ccn1

Standard InChI:  InChI=1S/C24H31N7S/c1-17-15-19(7-11-26-17)28-24-27-12-8-20(30-24)22-21(16-31-13-3-2-4-14-31)29-23(32-22)18-5-9-25-10-6-18/h7-8,11-12,15,18,25H,2-6,9-10,13-14,16H2,1H3,(H,26,27,28,30)

Standard InChI Key:  FFQXXDGMZJDELM-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: 449.63

Molecular Weight (Monoisotopic): 449.2362

AlogP: 4.50

#Rotatable Bonds: 6

Polar Surface Area: 78.86

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.44

CX Basic pKa: 9.86

CX LogP: 2.87

CX LogD: -0.49

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: -1.25

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