SID87550699

ID: ALA1706548

Chembl Id: CHEMBL1706548

PubChem CID: 44623833

Max Phase: Preclinical

Molecular Formula: C15H12N2O2S

Molecular Weight: 284.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc2c(=O)n(-c3ccccc3)sc2c1

Standard InChI:  InChI=1S/C15H12N2O2S/c1-10(18)16-11-7-8-13-14(9-11)20-17(15(13)19)12-5-3-2-4-6-12/h2-9H,1H3,(H,16,18)

Standard InChI Key:  MUZGWPOHOQOQKK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1706548

   N-(3-oxo-2-phenyl-1,2-benzothiazol-6-yl)acetamide

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

Calculated Properties

Molecular Weight: 284.34

Molecular Weight (Monoisotopic): 284.0619

AlogP: 3.01

#Rotatable Bonds: 2

Polar Surface Area: 51.10

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.46

CX Basic pKa: ┄

CX LogP: 2.48

CX LogD: 2.48

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: -1.35

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays