2-(3,5-dibromo-4-methylphenylamino)-2-oxo-1-phenylethanesulfonic acid

ID: ALA4794972

Chembl Id: CHEMBL4794972

PubChem CID: 124115152

Max Phase: Preclinical

Molecular Formula: C15H13Br2NO4S

Molecular Weight: 463.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(Br)cc(NC(=O)C(c2ccccc2)S(=O)(=O)O)cc1Br

Standard InChI:  InChI=1S/C15H13Br2NO4S/c1-9-12(16)7-11(8-13(9)17)18-15(19)14(23(20,21)22)10-5-3-2-4-6-10/h2-8,14H,1H3,(H,18,19)(H,20,21,22)

Standard InChI Key:  DWUBYIFZVUOBSF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4794972

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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: 463.15

Molecular Weight (Monoisotopic): 460.8932

AlogP: 4.09

#Rotatable Bonds: 4

Polar Surface Area: 83.47

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -1.62

CX Basic pKa: ┄

CX LogP: 4.40

CX LogD: 2.02

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.67

Np Likeness Score: -0.70

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]

2. He R, Wang J, Yu ZH, Moyers JS, Michael MD, Durham TB, Cramer JW, Qian Y, Lin A, Wu L, Noinaj N, Barrett DG, Zhang ZY..  (2022)  Structure-Based Design of Active-Site-Directed, Highly Potent, Selective, and Orally Bioavailable Low-Molecular-Weight Protein Tyrosine Phosphatase Inhibitors.,  65  (20.0): [PMID:36197449] [10.1021/acs.jmedchem.2c01143]

Source

Source(1):

• Scientific Literature