2-(4-morpholinophenylamino)-2-oxo-1-phenylethanesulfonic acid

ID: ALA4748824

Chembl Id: CHEMBL4748824

PubChem CID: 124115156

Max Phase: Preclinical

Molecular Formula: C18H20N2O5S

Molecular Weight: 376.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(N2CCOCC2)cc1)C(c1ccccc1)S(=O)(=O)O

Standard InChI:  InChI=1S/C18H20N2O5S/c21-18(17(26(22,23)24)14-4-2-1-3-5-14)19-15-6-8-16(9-7-15)20-10-12-25-13-11-20/h1-9,17H,10-13H2,(H,19,21)(H,22,23,24)

Standard InChI Key:  GRCVKVNGAWQJFL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4748824

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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: 376.43

Molecular Weight (Monoisotopic): 376.1093

AlogP: 2.09

#Rotatable Bonds: 5

Polar Surface Area: 95.94

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -1.08

CX Basic pKa: 1.04

CX LogP: 1.16

CX LogD: -0.14

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.78

Np Likeness Score: -1.21

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