ID: ALA450728

Max Phase: Preclinical

Molecular Formula: C14H11NOS

Molecular Weight: 241.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1Nc2ccccc2SC1c1ccccc1

Standard InChI:  InChI=1S/C14H11NOS/c16-14-13(10-6-2-1-3-7-10)17-12-9-5-4-8-11(12)15-14/h1-9,13H,(H,15,16)

Standard InChI Key:  DLALSZUJBMNOHZ-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: 241.32

Molecular Weight (Monoisotopic): 241.0561

AlogP: 3.47

#Rotatable Bonds: 1

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.41

CX Basic pKa:

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.83

Np Likeness Score: -0.57

References

1. Calderone V, Spogli R, Martelli A, Manfroni G, Testai L, Sabatini S, Tabarrini O, Cecchetti V..  (2008)  Novel 1,4-benzothiazine derivatives as large conductance Ca2+-activated potassium channel openers.,  51  (16): [PMID:18680269] [10.1021/jm701605f]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays