ID: ALA2314642

Max Phase: Preclinical

Molecular Formula: C26H30Br2N2O2S2

Molecular Weight: 466.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(CCO)sc[n+]1CCC#Cc1ccc(C#CCC[n+]2csc(CCO)c2C)cc1.[Br-].[Br-]

Standard InChI:  InChI=1S/C26H30N2O2S2.2BrH/c1-21-25(13-17-29)31-19-27(21)15-5-3-7-23-9-11-24(12-10-23)8-4-6-16-28-20-32-26(14-18-30)22(28)2;;/h9-12,19-20,29-30H,5-6,13-18H2,1-2H3;2*1H/q+2;;/p-2

Standard InChI Key:  AJISVNQOEKVRCM-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: 466.67

Molecular Weight (Monoisotopic): 466.1738

AlogP: 2.95

#Rotatable Bonds: 8

Polar Surface Area: 48.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.82

CX Basic pKa:

CX LogP: -3.16

CX LogD: -3.16

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: 0.02

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