ID: ALA3134574

Max Phase: Preclinical

Molecular Formula: C48H56F12N6O10S4

Molecular Weight: 1233.25

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCC[n+]1ccn(Cc2cc3ccccc3c(-c3c(O)c(Cn4cc[n+](CCCCCCCC)c4)cc4ccccc34)c2O)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F

Standard InChI:  InChI=1S/C44H54N4O2.2C2F6NO4S2/c1-3-5-7-9-11-17-23-45-25-27-47(33-45)31-37-29-35-19-13-15-21-39(35)41(43(37)49)42-40-22-16-14-20-36(40)30-38(44(42)50)32-48-28-26-46(34-48)24-18-12-10-8-6-4-2;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h13-16,19-22,25-30,33-34H,3-12,17-18,23-24,31-32H2,1-2H3;;/q;2*-1/p+2

Standard InChI Key:  CQYUWTRHZZHOEX-UHFFFAOYSA-P

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1233.25

Molecular Weight (Monoisotopic): 1232.2749

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Vidal M, Elie C, Campbell S, Claing A, Schmitzer AR.  (2014)  Biologically active binaphthol-scaffolded imidazolium salts,  5  (4): [10.1039/C3MD00293D]

Source

Source(1):

• Scientific Literature