2-(3,5-bis(trifluoromethyl)phenylamino)-2-oxo-1-phenylethanesulfonic acid

ID: ALA4783639

Chembl Id: CHEMBL4783639

PubChem CID: 124115150

Max Phase: Preclinical

Molecular Formula: C16H11F6NO4S

Molecular Weight: 427.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)S(=O)(=O)O

Standard InChI:  InChI=1S/C16H11F6NO4S/c17-15(18,19)10-6-11(16(20,21)22)8-12(7-10)23-14(24)13(28(25,26)27)9-4-2-1-3-5-9/h1-8,13H,(H,23,24)(H,25,26,27)

Standard InChI Key:  ONDIAWAXPRNPRA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4783639

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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: 427.32

Molecular Weight (Monoisotopic): 427.0313

AlogP: 4.29

#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: -2.05

CX Basic pKa: ┄

CX LogP: 4.10

CX LogD: 1.72

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -0.85

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