2-(4-(methylsulfonyl)phenyl)benzo[d]thiazol-6-ol

ID: ALA4517100

Chembl Id: CHEMBL4517100

PubChem CID: 155540430

Max Phase: Preclinical

Molecular Formula: C14H11NO3S2

Molecular Weight: 305.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1ccc(-c2nc3ccc(O)cc3s2)cc1

Standard InChI:  InChI=1S/C14H11NO3S2/c1-20(17,18)11-5-2-9(3-6-11)14-15-12-7-4-10(16)8-13(12)19-14/h2-8,16H,1H3

Standard InChI Key:  AXCQKCMSBJCMSE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4517100

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 305.38

Molecular Weight (Monoisotopic): 305.0180

AlogP: 3.07

#Rotatable Bonds: 2

Polar Surface Area: 67.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.23

CX Basic pKa: 2.21

CX LogP: 2.67

CX LogD: 2.67

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: -1.66

References

1.  (2013)  In vivo imaging of sulfotransferases, 

Source

Source(1):

• Patent Bioactivity Data