ID: ALA3134575

Max Phase: Preclinical

Molecular Formula: C56H72F12N6O10S4

Molecular Weight: 1345.47

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCC[n+]1ccn(Cc2cc3ccccc3c(-c3c(O)c(Cn4cc[n+](CCCCCCCCCCCC)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/C52H70N4O2.2C2F6NO4S2/c1-3-5-7-9-11-13-15-17-19-25-31-53-33-35-55(41-53)39-45-37-43-27-21-23-29-47(43)49(51(45)57)50-48-30-24-22-28-44(48)38-46(52(50)58)40-56-36-34-54(42-56)32-26-20-18-16-14-12-10-8-6-4-2;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h21-24,27-30,33-38,41-42H,3-20,25-26,31-32,39-40H2,1-2H3;;/q;2*-1/p+2

Standard InChI Key:  DQDPBTQEWAUYAJ-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: 1345.47

Molecular Weight (Monoisotopic): 1344.4001

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