2-(4-(1H-imidazol-1-yl)phenylamino)-2-oxo-1-phenylethanesulfonic acid

ID: ALA4800195

Chembl Id: CHEMBL4800195

PubChem CID: 124115258

Max Phase: Preclinical

Molecular Formula: C17H15N3O4S

Molecular Weight: 357.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(-n2ccnc2)cc1)C(c1ccccc1)S(=O)(=O)O

Standard InChI:  InChI=1S/C17H15N3O4S/c21-17(16(25(22,23)24)13-4-2-1-3-5-13)19-14-6-8-15(9-7-14)20-11-10-18-12-20/h1-12,16H,(H,19,21)(H,22,23,24)

Standard InChI Key:  UENXDQPHRHGNCL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4800195

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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: 357.39

Molecular Weight (Monoisotopic): 357.0783

AlogP: 2.44

#Rotatable Bonds: 5

Polar Surface Area: 101.29

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -1.04

CX Basic pKa: 6.05

CX LogP: 0.34

CX LogD: -0.21

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.68

Np Likeness Score: -1.47

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