ID: ALA2314641

Max Phase: Preclinical

Molecular Formula: C26H30Br2N2O2S2

Molecular Weight: 466.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCc1sc[n+](CC#Cc2ccc(C#CC[n+]3csc(CCOC)c3C)cc2)c1C.[Br-].[Br-]

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

Standard InChI Key:  ZEEZZKUWWBZLON-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: 3.48

#Rotatable Bonds: 8

Polar Surface Area: 26.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -2.45

CX LogD: -2.45

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -0.20

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