ID: ALA5221094

Max Phase: Preclinical

Molecular Formula: C17H20O5Se

Molecular Weight: 383.30

Representations

Canonical SMILES:  COc1cc2cc(C(=O)CC(C(=O)O)C(C)C)[se]c2cc1OC

Standard InChI:  InChI=1S/C17H20O5Se/c1-9(2)11(17(19)20)7-12(18)16-6-10-5-13(21-3)14(22-4)8-15(10)23-16/h5-6,8-9,11H,7H2,1-4H3,(H,19,20)

Standard InChI Key:  QYUAFJBPBIPNEI-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: 383.30

Molecular Weight (Monoisotopic): 384.0476

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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