ID: ALA2314629

Max Phase: Preclinical

Molecular Formula: C33H44Cl2N2O4S2

Molecular Weight: 596.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCc1sc[n+](Cc2ccc(OCCCCCOc3ccc(C[n+]4csc(CCOC)c4C)cc3)cc2)c1C.[Cl-].[Cl-]

Standard InChI:  InChI=1S/C33H44N2O4S2.2ClH/c1-26-32(16-20-36-3)40-24-34(26)22-28-8-12-30(13-9-28)38-18-6-5-7-19-39-31-14-10-29(11-15-31)23-35-25-41-33(27(35)2)17-21-37-4;;/h8-15,24-25H,5-7,16-23H2,1-4H3;2*1H/q+2;;/p-2

Standard InChI Key:  VVDKGIPPQSSQOE-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: 596.86

Molecular Weight (Monoisotopic): 596.2732

AlogP: 6.10

#Rotatable Bonds: 18

Polar Surface Area: 44.68

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: -0.89

CX LogD: -0.89

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.10

Np Likeness Score: -0.22

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