ID: ALA2314646

Max Phase: Preclinical

Molecular Formula: C25H33Cl2N5OS2

Molecular Weight: 483.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCc1sc[n+](CCCc2cn(CCc3sc[n+](Cc4ccccc4)c3C)nn2)c1C.[Cl-].[Cl-]

Standard InChI:  InChI=1S/C25H33N5OS2.2ClH/c1-20-25(12-15-31-3)32-18-28(20)13-7-10-23-17-30(27-26-23)14-11-24-21(2)29(19-33-24)16-22-8-5-4-6-9-22;;/h4-6,8-9,17-19H,7,10-16H2,1-3H3;2*1H/q+2;;/p-2

Standard InChI Key:  JCIPWVDFJAVUGF-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: 483.71

Molecular Weight (Monoisotopic): 483.2116

AlogP: 3.71

#Rotatable Bonds: 12

Polar Surface Area: 47.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.48

CX LogP: -2.89

CX LogD: -2.89

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.29

Np Likeness Score: -0.84

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