ID: ALA5085358

Max Phase: Preclinical

Molecular Formula: C48H91NNa2O14P2

Molecular Weight: 970.21

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](COP(=O)(O)O)[C@@H](OC(=O)CCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCC.[Na+].[Na+]

Standard InChI:  InChI=1S/C48H93NO14P2.2Na/c1-4-7-10-13-16-19-22-25-28-31-34-37-42(50)49-45-47(62-44(52)39-36-33-30-27-24-21-18-15-12-9-6-3)46(41(40-59-64(53,54)55)60-48(45)63-65(56,57)58)61-43(51)38-35-32-29-26-23-20-17-14-11-8-5-2;;/h41,45-48H,4-40H2,1-3H3,(H,49,50)(H2,53,54,55)(H2,56,57,58);;/q;2*+1/p-2/t41-,45-,46-,47-,48-;;/m1../s1

Standard InChI Key:  ZSPDLKXPXPYKEY-ILJGVBHZSA-L

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: 970.21

Molecular Weight (Monoisotopic): 969.6071

AlogP: 12.34

#Rotatable Bonds: 44

Polar Surface Area: 224.45

Molecular Species: ACID

HBA: 10

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.90

CX Basic pKa:

CX LogP: 14.19

CX LogD: 7.11

Aromatic Rings: 0

Heavy Atoms: 65

QED Weighted: 0.02

Np Likeness Score: 0.47

References

1. Facchini FA, Minotti A, Luraghi A, Romerio A, Gotri N, Matamoros-Recio A, Iannucci A, Palmer C, Wang G, Ingram R, Martin-Santamaria S, Pirianov G, De Andrea M, Valvano MA, Peri F..  (2021)  Synthetic Glycolipids as Molecular Vaccine Adjuvants: Mechanism of Action in Human Cells and In Vivo Activity.,  64  (16.0): [PMID:34382796] [10.1021/acs.jmedchem.1c00896]

Source

Source(1):

• Scientific Literature