ID: ALA5286744

Max Phase: Preclinical

Molecular Formula: C47H67NO9S2

Molecular Weight: 854.18

Representations

Canonical SMILES:  C=CCONC(=O)CCSSCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]2/C(=C(\CCC=C(C)C)C(=O)OCc4ccccc4)[C@@H](OC(C)=O)C[C@@]23C)[C@@H]1C

Standard InChI:  InChI=1S/C47H67NO9S2/c1-9-24-55-48-40(51)20-25-58-59-26-21-41(52)57-38-19-22-45(6)35(31(38)4)18-23-46(7)43(45)37(50)27-36-42(39(56-32(5)49)28-47(36,46)8)34(17-13-14-30(2)3)44(53)54-29-33-15-11-10-12-16-33/h9-12,14-16,31,35-39,43,50H,1,13,17-29H2,2-8H3,(H,48,51)/b42-34-/t31-,35-,36-,37+,38+,39-,43-,45-,46-,47-/m0/s1

Standard InChI Key:  UBXHZHGRHRYYRQ-LJIPXUHXSA-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: 854.18

Molecular Weight (Monoisotopic): 853.4257

AlogP: 9.27

#Rotatable Bonds: 18

Polar Surface Area: 137.46

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.80

CX Basic pKa:

CX LogP: 8.22

CX LogD: 8.22

Aromatic Rings: 1

Heavy Atoms: 59

QED Weighted: 0.03

Np Likeness Score: 1.67

References

1. Long J, Ying T, Zhang L, Yu T, Wu J, Liu Y, Li X, You G, Zhang L, Bi Y..  (2022)  Discovery of fusidic acid derivatives as novel STING inhibitors for treatment of sepsis.,  244  [PMID:36228412] [10.1016/j.ejmech.2022.114814]

Source

Source(1):

• Scientific Literature