ID: ALA3087300

Max Phase: Preclinical

Molecular Formula: C12H9NO4S

Molecular Weight: 263.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NC(=O)/C(=C/c2ccc3c(c2)OCO3)CS1

Standard InChI:  InChI=1S/C12H9NO4S/c14-11-8(5-18-12(15)13-11)3-7-1-2-9-10(4-7)17-6-16-9/h1-4H,5-6H2,(H,13,14,15)/b8-3+

Standard InChI Key:  SEKDQSVUEANPDH-FPYGCLRLSA-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: 263.27

Molecular Weight (Monoisotopic): 263.0252

AlogP: 1.78

#Rotatable Bonds: 1

Polar Surface Area: 64.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.39

CX Basic pKa:

CX LogP: 1.84

CX LogD: 1.84

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.78

Np Likeness Score: -0.03

References

1. Ferreira M, Assunção LS, Filippin-Monteiro FB, Filippin-Monteiro FB, Creczynski-Pasa TB, Sá MM..  (2013)  Synthesis of 1,3-thiazine-2,4-diones with potential anticancer activity.,  70  [PMID:24177368] [10.1016/j.ejmech.2013.10.017]

Source

Source(1):

• Scientific Literature