SID85147395

ID: ALA1354431

Chembl Id: CHEMBL1354431

PubChem CID: 25181200

Max Phase: Preclinical

Molecular Formula: C14H9NO3S

Molecular Weight: 271.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc(-n2sc3ccccc3c2=O)c1

Standard InChI:  InChI=1S/C14H9NO3S/c16-13-11-6-1-2-7-12(11)19-15(13)10-5-3-4-9(8-10)14(17)18/h1-8H,(H,17,18)

Standard InChI Key:  MDFQVMLKYIJOSR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1354431

   3-(3-Oxo-1,2-benzothiazol-2-yl)benzoic acid

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: 271.30

Molecular Weight (Monoisotopic): 271.0303

AlogP: 2.75

#Rotatable Bonds: 2

Polar Surface Area: 59.30

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.89

CX Basic pKa: ┄

CX LogP: 2.90

CX LogD: -0.32

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: -0.97

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Bravo Y, Teriete P, Dhanya RP, Dahl R, Lee PS, Kiffer-Moreira T, Ganji SR, Sergienko E, Smith LH, Farquharson C, Millán JL, Cosford ND..  (2014)  Design, synthesis and evaluation of benzoisothiazolones as selective inhibitors of PHOSPHO1.,  24  (17): [PMID:25124115] [10.1016/j.bmcl.2014.07.013]

4. Gordhan HM, Patrick SL, Swasy MI, Hackler AL, Anayee M, Golden JE, Morris JC, Whitehead DC..  (2017)  Evaluation of substituted ebselen derivatives as potential trypanocidal agents.,  27  (3): [PMID:28043795] [10.1016/j.bmcl.2016.12.021]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays