2-((5-methylbenzo[d]isothiazol-3-ylimino)methyl)phenol

ID: ALA2397709

Chembl Id: CHEMBL2397709

PubChem CID: 511726

Max Phase: Preclinical

Molecular Formula: C15H12N2OS

Molecular Weight: 268.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2snc(/N=C\c3ccccc3O)c2c1

Standard InChI:  InChI=1S/C15H12N2OS/c1-10-6-7-14-12(8-10)15(17-19-14)16-9-11-4-2-3-5-13(11)18/h2-9,18H,1H3/b16-9-

Standard InChI Key:  IMWXYADLXISWGE-SXGWCWSVSA-N

Alternative Forms

1. Parent:

   

   ALA2397709

   2-[(5-Methyl-benzo[d]isothiazol-3-ylimino)-methyl]-phenol

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: 268.34

Molecular Weight (Monoisotopic): 268.0670

AlogP: 4.06

#Rotatable Bonds: 2

Polar Surface Area: 45.48

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.80

CX Basic pKa: ┄

CX LogP: 4.72

CX LogD: 4.70

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: -1.18

References

1. Sztanke K, Maziarka A, Osinka A, Sztanke M..  (2013)  An insight into synthetic Schiff bases revealing antiproliferative activities in vitro.,  21  (13): [PMID:23673213] [10.1016/j.bmc.2013.04.037]

Source

Source(1):

• Scientific Literature