2-(4-Dimethylamino-phenyl)-benzothiazol-6-ol

ID: ALA91449

Chembl Id: CHEMBL91449

Cas Number: 566169-94-6

PubChem CID: 10956585

Max Phase: Preclinical

Molecular Formula: C15H14N2OS

Molecular Weight: 270.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(-c2nc3ccc(O)cc3s2)cc1

Standard InChI:  InChI=1S/C15H14N2OS/c1-17(2)11-5-3-10(4-6-11)15-16-13-8-7-12(18)9-14(13)19-15/h3-9,18H,1-2H3

Standard InChI Key:  WDXCWXZECJHKRF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA91449

   2-[4-(Dimethylamino)phenyl]benzothiazole-6-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: 270.36

Molecular Weight (Monoisotopic): 270.0827

AlogP: 3.73

#Rotatable Bonds: 2

Polar Surface Area: 36.36

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.23

CX Basic pKa: 3.82

CX LogP: 3.94

CX LogD: 3.94

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: -1.54

References

1. Mathis CA, Wang Y, Holt DP, Huang GF, Debnath ML, Klunk WE..  (2003)  Synthesis and evaluation of 11C-labeled 6-substituted 2-arylbenzothiazoles as amyloid imaging agents.,  46  (13): [PMID:12801237] [10.1021/jm030026b]

2.  (2013)  In vivo imaging of sulfotransferases, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data