ID: ALA2314634

Max Phase: Preclinical

Molecular Formula: C24H36Cl2N2O2S3

Molecular Weight: 480.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(CCO)sc[n+]1CCCCc1ccc(CCCC[n+]2csc(CCO)c2C)s1.[Cl-].[Cl-]

Standard InChI:  InChI=1S/C24H36N2O2S3.2ClH/c1-19-23(11-15-27)29-17-25(19)13-5-3-7-21-9-10-22(31-21)8-4-6-14-26-18-30-24(12-16-28)20(26)2;;/h9-10,17-18,27-28H,3-8,11-16H2,1-2H3;2*1H/q+2;;/p-2

Standard InChI Key:  NGBWYYFZJCFHJC-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: 480.77

Molecular Weight (Monoisotopic): 480.1928

AlogP: 4.18

#Rotatable Bonds: 14

Polar Surface Area: 48.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -2.28

CX LogD: -2.28

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.27

Np Likeness Score: -0.21

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