ID: ALA5196081

Max Phase: Preclinical

Molecular Formula: C51H96N2O10S

Molecular Weight: 929.40

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)OC)OC(=O)CCCCCCCCCCCCCCC

Standard InChI:  InChI=1S/C51H96N2O10S/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-45(54)60-38-42(62-46(55)37-35-33-31-29-27-25-23-21-19-17-15-13-11-2)40-64-41-44(53-49(58)63-51(6,7)8)47(56)52-43(48(57)59-9)39-61-50(3,4)5/h42-44H,10-41H2,1-9H3,(H,52,56)(H,53,58)/t42?,43-,44-/m0/s1

Standard InChI Key:  IBLLQGMGDOCGRD-MHEZJPMDSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 929.40

Molecular Weight (Monoisotopic): 928.6786

AlogP: 12.50

#Rotatable Bonds: 41

Polar Surface Area: 155.56

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.75

CX Basic pKa:

CX LogP: 13.87

CX LogD: 13.87

Aromatic Rings: 0

Heavy Atoms: 64

QED Weighted: 0.03

Np Likeness Score: 0.11

References

1. Kaur A, Piplani S, Kaushik D, Fung J, Sakala IG, Honda-Okubo Y, Mehta SK, Petrovsky N, Salunke DB..  (2022)  Stereoisomeric Pam₂CS based TLR2 agonists: synthesis, structural modelling and activity as vaccine adjuvants.,  13  (5.0): [PMID:35694694] [10.1039/d1md00372k]

Source

Source(1):

• Scientific Literature