5-hydroxy-2-(4'-methylaminophenyl)-1,3-benzothiazole

ID: ALA503833

Chembl Id: CHEMBL503833

Cas Number: 1007885-69-9

PubChem CID: 42603729

Max Phase: Preclinical

Molecular Formula: C14H12N2OS

Molecular Weight: 256.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1ccc(-c2nc3cc(O)ccc3s2)cc1

Standard InChI:  InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-8-11(17)6-7-13(12)18-14/h2-8,15,17H,1H3

Standard InChI Key:  FOHCYFXGWJQKQP-UHFFFAOYSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA503833

   2-[4-((111C)methylamino)phenyl]-1,3-benzothiazol-5-ol

2. Parent:

   

   ALA503833

   2-(4-(Methylamino)phenyl)benzo[d]thiazol-5-ol

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: 256.33

Molecular Weight (Monoisotopic): 256.0670

AlogP: 3.71

#Rotatable Bonds: 2

Polar Surface Area: 45.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.15

CX Basic pKa: 3.67

CX LogP: 3.31

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.73

Np Likeness Score: -1.22

References

1. Serdons K, Verduyckt T, Vanderghinste D, Borghgraef P, Cleynhens J, Van Leuven F, Kung H, Bormans G, Verbruggen A..  (2009)  11C-labelled PIB analogues as potential tracer agents for in vivo imaging of amyloid beta in Alzheimer's disease.,  44  (4): [PMID:18992967] [10.1016/j.ejmech.2008.09.038]

2.  (2013)  In vivo imaging of sulfotransferases, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data