ID: ALA5271966

Max Phase: Preclinical

Molecular Formula: C13H8O2S

Molecular Weight: 228.27

Representations

Canonical SMILES:  O=C1/C(=C/c2cccs2)Oc2ccccc21

Standard InChI:  InChI=1S/C13H8O2S/c14-13-10-5-1-2-6-11(10)15-12(13)8-9-4-3-7-16-9/h1-8H/b12-8-

Standard InChI Key:  ISQISRDFDBUCKK-WQLSENKSSA-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: 228.27

Molecular Weight (Monoisotopic): 228.0245

AlogP: 3.36

#Rotatable Bonds: 1

Polar Surface Area: 26.30

Molecular Species:

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.12

CX LogD: 3.12

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.70

Np Likeness Score: -1.31

References

1. Lazinski LM, Royal G, Robin M, Maresca M, Haudecoeur R..  (2022)  Bioactive Aurones, Indanones, and Other Hemiindigoid Scaffolds: Medicinal Chemistry and Photopharmacology Perspectives.,  65  (19.0): [PMID:36126323] [10.1021/acs.jmedchem.2c01150]

Source

Source(1):

• Scientific Literature