ID: ALA4062241

Max Phase: Preclinical

Molecular Formula: C50H56Na4O11

Molecular Weight: 837.02

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCOc1c2cc(C(=O)[O-])cc1Cc1cc(C(=O)[O-])cc(c1OCCCCCC)Cc1cc(C(=O)[O-])cc(c1OCCCCCC)Cc1cc(cc(C(=O)[O-])c1)C2.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C50H60O11.4Na/c1-4-7-10-13-16-59-44-34-20-32-19-33(23-40(22-32)47(51)52)21-35-27-42(49(55)56)29-37(45(35)60-17-14-11-8-5-2)25-39-31-43(50(57)58)30-38(46(39)61-18-15-12-9-6-3)24-36(44)28-41(26-34)48(53)54;;;;/h19,22-23,26-31H,4-18,20-21,24-25H2,1-3H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58);;;;/q;4*+1/p-4

Standard InChI Key:  YRPDQOUHLLHESJ-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: 837.02

Molecular Weight (Monoisotopic): 836.4136

AlogP: 11.03

#Rotatable Bonds: 22

Polar Surface Area: 176.89

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.64

CX Basic pKa:

CX LogP: 13.16

CX LogD: 1.22

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.05

Np Likeness Score: 0.29

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