ID: ALA2418183

Max Phase: Preclinical

Molecular Formula: C13H10N2O3S

Molecular Weight: 274.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nnc(SCc2cc(=O)c3ccccc3o2)o1

Standard InChI:  InChI=1S/C13H10N2O3S/c1-8-14-15-13(17-8)19-7-9-6-11(16)10-4-2-3-5-12(10)18-9/h2-6H,7H2,1H3

Standard InChI Key:  MURBMOBHCUOMEP-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: 274.30

Molecular Weight (Monoisotopic): 274.0412

AlogP: 2.78

#Rotatable Bonds: 3

Polar Surface Area: 69.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.47

CX LogD: 1.47

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.68

Np Likeness Score: -1.20

References

1. Huang W, Chen Q, Yang WC, Yang GF..  (2013)  Efficient synthesis and antiproliferative activity of novel thioether-substituted flavonoids.,  66  [PMID:23792763] [10.1016/j.ejmech.2013.05.037]

Source

Source(1):

• Scientific Literature