ID: ALA2314633

Max Phase: Preclinical

Molecular Formula: C28H42Cl2N2O2S2

Molecular Weight: 502.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCc1sc[n+](CCCCc2cccc(CCCC[n+]3csc(CCOC)c3C)c2)c1C.[Cl-].[Cl-]

Standard InChI:  InChI=1S/C28H42N2O2S2.2ClH/c1-23-27(14-18-31-3)33-21-29(23)16-7-5-10-25-12-9-13-26(20-25)11-6-8-17-30-22-34-28(24(30)2)15-19-32-4;;/h9,12-13,20-22H,5-8,10-11,14-19H2,1-4H3;2*1H/q+2;;/p-2

Standard InChI Key:  FHFWYNQHLZEASZ-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: 502.79

Molecular Weight (Monoisotopic): 502.2677

AlogP: 5.43

#Rotatable Bonds: 16

Polar Surface Area: 26.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: -1.04

CX LogD: -1.04

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.19

Np Likeness Score: -0.11

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