NA

ID: ALA4083965

Chembl Id: CHEMBL4083965

PubChem CID: 137648667

Max Phase: Preclinical

Molecular Formula: C56H68Na4O11

Molecular Weight: 921.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCOc1c2cc(C(=O)[O-])cc1Cc1cc(C(=O)[O-])cc(c1OCCCCCCCC)Cc1cc(C(=O)[O-])cc(c1OCCCCCCCC)Cc1cc(cc(C(=O)[O-])c1)C2.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C56H72O11.4Na/c1-4-7-10-13-16-19-22-65-50-40-26-38-25-39(29-46(28-38)53(57)58)27-41-33-48(55(61)62)35-43(51(41)66-23-20-17-14-11-8-5-2)31-45-37-49(56(63)64)36-44(30-42(50)34-47(32-40)54(59)60)52(45)67-24-21-18-15-12-9-6-3;;;;/h25,28-29,32-37H,4-24,26-27,30-31H2,1-3H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64);;;;/q;4*+1/p-4

Standard InChI Key:  NKTRYBKCGATERI-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

Calculated Properties

Molecular Weight: 921.18

Molecular Weight (Monoisotopic): 920.5075

AlogP: 13.37

#Rotatable Bonds: 28

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: 15.83

CX LogD: 3.89

Aromatic Rings: 4

Heavy Atoms: 67

QED Weighted: 0.04

Np Likeness Score: 0.27

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