ID: ALA2314635

Max Phase: Preclinical

Molecular Formula: C26H40Cl2N2O2S3

Molecular Weight: 508.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCc1sc[n+](CCCCc2ccc(CCCC[n+]3csc(CCOC)c3C)s2)c1C.[Cl-].[Cl-]

Standard InChI:  InChI=1S/C26H40N2O2S3.2ClH/c1-21-25(13-17-29-3)31-19-27(21)15-7-5-9-23-11-12-24(33-23)10-6-8-16-28-20-32-26(22(28)2)14-18-30-4;;/h11-12,19-20H,5-10,13-18H2,1-4H3;2*1H/q+2;;/p-2

Standard InChI Key:  YEHCCSABXMGEAA-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: 508.82

Molecular Weight (Monoisotopic): 508.2241

AlogP: 5.49

#Rotatable Bonds: 16

Polar Surface Area: 26.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: -1.00

CX LogD: -1.00

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.19

Np Likeness Score: -0.38

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