ID: ALA4453994

Max Phase: Preclinical

Molecular Formula: C21H24N6S

Molecular Weight: 392.53

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3C3CC3)n2)ccn1

Standard InChI:  InChI=1S/C21H24N6S/c1-13-12-16(6-10-23-13)25-21-24-11-7-17(26-21)19-18(14-2-3-14)27-20(28-19)15-4-8-22-9-5-15/h6-7,10-12,14-15,22H,2-5,8-9H2,1H3,(H,23,24,25,26)

Standard InChI Key:  VMBCLKKXKWWBQY-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: 392.53

Molecular Weight (Monoisotopic): 392.1783

AlogP: 4.39

#Rotatable Bonds: 5

Polar Surface Area: 75.62

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.45

CX Basic pKa: 9.86

CX LogP: 2.91

CX LogD: -0.22

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -1.06

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