2-oxo-1-phenyl-2-(quinolin-3-ylamino)ethanesulfonic acid

ID: ALA4778085

Chembl Id: CHEMBL4778085

PubChem CID: 124115157

Max Phase: Preclinical

Molecular Formula: C17H14N2O4S

Molecular Weight: 342.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cnc2ccccc2c1)C(c1ccccc1)S(=O)(=O)O

Standard InChI:  InChI=1S/C17H14N2O4S/c20-17(16(24(21,22)23)12-6-2-1-3-7-12)19-14-10-13-8-4-5-9-15(13)18-11-14/h1-11,16H,(H,19,20)(H,21,22,23)

Standard InChI Key:  BDHSZYAVPQKKIY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4778085

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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: 342.38

Molecular Weight (Monoisotopic): 342.0674

AlogP: 2.80

#Rotatable Bonds: 4

Polar Surface Area: 96.36

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -1.01

CX Basic pKa: 3.63

CX LogP: 0.04

CX LogD: 0.13

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.71

Np Likeness Score: -1.01

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