ID: ALA2314644

Max Phase: Preclinical

Molecular Formula: C29H33Br2N5OS2

Molecular Weight: 531.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(CCOCc2cn(CCc3sc[n+](Cc4ccccc4)c3C)nn2)sc[n+]1Cc1ccccc1.[Br-].[Br-]

Standard InChI:  InChI=1S/C29H33N5OS2.2BrH/c1-23-28(36-21-32(23)17-25-9-5-3-6-10-25)13-15-34-19-27(30-31-34)20-35-16-14-29-24(2)33(22-37-29)18-26-11-7-4-8-12-26;;/h3-12,19,21-22H,13-18,20H2,1-2H3;2*1H/q+2;;/p-2

Standard InChI Key:  YNPLEEPYZURNLW-UHFFFAOYSA-L

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 531.75

Molecular Weight (Monoisotopic): 531.2116

AlogP: 4.69

#Rotatable Bonds: 12

Polar Surface Area: 47.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: -1.70

CX LogD: -1.70

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.17

Np Likeness Score: -0.87

References

1. Caldarelli SA, El Fangour S, Wein S, Tran van Ba C, Périgaud C, Pellet A, Vial HJ, Peyrottes S..  (2013)  New bis-thiazolium analogues as potential antimalarial agents: design, synthesis, and biological evaluation.,  56  (2): [PMID:23289711] [10.1021/jm3014585]

Source

Source(1):

• Scientific Literature