ID: ALA3578021

Max Phase: Preclinical

Molecular Formula: C15H10O3S

Molecular Weight: 270.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1cc(O)c2c(=S)cc(-c3ccccc3)oc2c1

Standard InChI:  InChI=1S/C15H10O3S/c16-10-6-11(17)15-13(7-10)18-12(8-14(15)19)9-4-2-1-3-5-9/h1-8,16-17H

Standard InChI Key:  UKDLZIDPRIDTDP-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 270.31

Molecular Weight (Monoisotopic): 270.0351

AlogP: 4.24

#Rotatable Bonds: 1

Polar Surface Area: 53.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.94

CX Basic pKa:

CX LogP: 3.90

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.65

Np Likeness Score: 0.67

References

1. Martins IL, Charneira C, Gandin V, Ferreira da Silva JL, Justino GC, Telo JP, Vieira AJ, Marzano C, Antunes AM..  (2015)  Selenium-containing chrysin and quercetin derivatives: attractive scaffolds for cancer therapy.,  58  (10): [PMID:25906385] [10.1021/acs.jmedchem.5b00230]

2. Ravishankar D, Corona G, Hogan SM, Spencer JPE, Greco F, Osborn HMI..  (2016)  Thioflavones as novel neuroprotective agents.,  24  (21): [PMID:27663547] [10.1016/j.bmc.2016.09.006]

Source

Source(1):

• Scientific Literature