2-(6-nitrobenzo[d]thiazol-2-ylamino)-2-oxo-1-phenylethanesulfonic acid

ID: ALA4760367

Chembl Id: CHEMBL4760367

PubChem CID: 154702045

Max Phase: Preclinical

Molecular Formula: C15H11N3O6S2

Molecular Weight: 393.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(c1ccccc1)S(=O)(=O)O

Standard InChI:  InChI=1S/C15H11N3O6S2/c19-14(13(26(22,23)24)9-4-2-1-3-5-9)17-15-16-11-7-6-10(18(20)21)8-12(11)25-15/h1-8,13H,(H,16,17,19)(H,22,23,24)

Standard InChI Key:  WFYIUUJFOVIZGG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4760367

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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: 393.40

Molecular Weight (Monoisotopic): 393.0089

AlogP: 2.77

#Rotatable Bonds: 5

Polar Surface Area: 139.50

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -1.84

CX Basic pKa: ┄

CX LogP: 1.56

CX LogD: 0.58

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.39

Np Likeness Score: -1.78

References

1. He R,Wang J,Yu ZH,Zhang RY,Liu S,Wu L,Zhang ZY.  (2016)  Inhibition of Low Molecular Weight Protein Tyrosine Phosphatase by an Induced-Fit Mechanism.,  59  (19.0): [PMID:27676368] [10.1021/acs.jmedchem.6b00993]

Source

Source(1):

• Scientific Literature