2-(3,5-dibromo-4-methyl-anilino)-2-oxo-ethanesulfonic acid

ID: ALA5219519

Chembl Id: CHEMBL5219519

PubChem CID: 124115158

Max Phase: Preclinical

Molecular Formula: C9H9Br2NO4S

Molecular Weight: 387.05

Names and Identifiers

Canonical SMILES:  Cc1c(Br)cc(NC(=O)CS(=O)(=O)O)cc1Br

Standard InChI:  InChI=1S/C9H9Br2NO4S/c1-5-7(10)2-6(3-8(5)11)12-9(13)4-17(14,15)16/h2-3H,4H2,1H3,(H,12,13)(H,14,15,16)

Standard InChI Key:  PGYFUNHIFMBZCB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219519

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 387.05

Molecular Weight (Monoisotopic): 384.8619

AlogP: 2.35

#Rotatable Bonds: 3

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: -1.85

CX Basic pKa: ┄

CX LogP: 2.46

CX LogD: 0.08

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.78

Np Likeness Score: -1.12

References

1. 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