ID: ALA5219910

Max Phase: Preclinical

Molecular Formula: C16H18O5S

Molecular Weight: 322.38

Representations

Canonical SMILES:  CCC(CC(=O)c1cc2cc(OC)c(OC)cc2s1)C(=O)O

Standard InChI:  InChI=1S/C16H18O5S/c1-4-9(16(18)19)5-11(17)15-7-10-6-12(20-2)13(21-3)8-14(10)22-15/h6-9H,4-5H2,1-3H3,(H,18,19)

Standard InChI Key:  VPHHUVIRYZNBJR-UHFFFAOYSA-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: 322.38

Molecular Weight (Monoisotopic): 322.0875

AlogP: 3.60

#Rotatable Bonds: 7

Polar Surface Area: 72.83

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.18

CX Basic pKa:

CX LogP: 3.04

CX LogD: -0.01

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: -0.28

References

1. Feng X, Pan L, Qian Z, Liu D, Guan X, Feng L, Song B, Xu X, Tan N, Ma Y, Li Z, Wang Z, Bian J..  (2022)  Discovery of Selenium-Containing STING Agonists as Orally Available Antitumor Agents.,  65  (22.0): [PMID:36069713] [10.1021/acs.jmedchem.2c00634]

Source

Source(1):

• Scientific Literature