ID: ALA2314647

Max Phase: Preclinical

Molecular Formula: C24H39Cl2N5O2S2

Molecular Weight: 493.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCc1sc[n+](CCCCCn2cc(CCC[n+]3csc(CCOC)c3C)nn2)c1C.[Cl-].[Cl-]

Standard InChI:  InChI=1S/C24H39N5O2S2.2ClH/c1-20-23(10-15-30-3)32-18-27(20)12-6-5-7-14-29-17-22(25-26-29)9-8-13-28-19-33-24(21(28)2)11-16-31-4;;/h17-19H,5-16H2,1-4H3;2*1H/q+2;;/p-2

Standard InChI Key:  OADLILYFBCPUST-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: 493.74

Molecular Weight (Monoisotopic): 493.2534

AlogP: 3.47

#Rotatable Bonds: 16

Polar Surface Area: 56.93

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.49

CX LogP: -3.64

CX LogD: -3.64

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.23

Np Likeness Score: -0.80

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