ID: ALA4100419

Max Phase: Preclinical

Molecular Formula: C68H92Na4O11

Molecular Weight: 1089.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCOc1c2cc(C(=O)[O-])cc1Cc1cc(C(=O)[O-])cc(c1OCCCCCCCCCCCC)Cc1cc(C(=O)[O-])cc(c1OCCCCCCCCCCCC)Cc1cc(cc(C(=O)[O-])c1)C2.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C68H96O11.4Na/c1-4-7-10-13-16-19-22-25-28-31-34-77-62-52-38-50-37-51(41-58(40-50)65(69)70)39-53-45-60(67(73)74)47-55(63(53)78-35-32-29-26-23-20-17-14-11-8-5-2)43-57-49-61(68(75)76)48-56(42-54(62)46-59(44-52)66(71)72)64(57)79-36-33-30-27-24-21-18-15-12-9-6-3;;;;/h37,40-41,44-49H,4-36,38-39,42-43H2,1-3H3,(H,69,70)(H,71,72)(H,73,74)(H,75,76);;;;/q;4*+1/p-4

Standard InChI Key:  LWRLYZDEDBYAMG-UHFFFAOYSA-J

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: 1089.50

Molecular Weight (Monoisotopic): 1088.6953

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. Sestito SE, Facchini FA, Morbioli I, Billod JM, Martin-Santamaria S, Casnati A, Sansone F, Peri F..  (2017)  Amphiphilic Guanidinocalixarenes Inhibit Lipopolysaccharide (LPS)- and Lectin-Stimulated Toll-like Receptor 4 (TLR4) Signaling.,  60  (12): [PMID:28471658] [10.1021/acs.jmedchem.7b00095]

Source

Source(1):

• Scientific Literature