2-((4-((2-Chloro-4-(trifluoromethyl)phenyl)ethynyl)phenyl)-amino)-2-oxoacetic Acid

ID: ALA4647367

Chembl Id: CHEMBL4647367

PubChem CID: 156020577

Max Phase: Preclinical

Molecular Formula: C17H9ClF3NO3

Molecular Weight: 367.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2Cl)cc1

Standard InChI:  InChI=1S/C17H9ClF3NO3/c18-14-9-12(17(19,20)21)6-5-11(14)4-1-10-2-7-13(8-3-10)22-15(23)16(24)25/h2-3,5-9H,(H,22,23)(H,24,25)

Standard InChI Key:  CXXIUJZSLPZZIM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4647367

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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: 367.71

Molecular Weight (Monoisotopic): 367.0223

AlogP: 3.78

#Rotatable Bonds: 1

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.07

CX Basic pKa:

CX LogP: 4.77

CX LogD: 1.25

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.60

Np Likeness Score: -1.42

References

1. Ruddraraju KV, Aggarwal D, Niu C, Baker EA, Zhang RY, Wu L, Zhang ZY..  (2020)  Highly Potent and Selective N-Aryl Oxamic Acid-Based Inhibitors for Mycobacterium tuberculosis Protein Tyrosine Phosphatase B.,  63  (17): [PMID:32787087] [10.1021/acs.jmedchem.0c00302]

2. Cheng S, Wang Q, Chen X, Chen J, Wang B, Chen D, Shen D, Tian J, Ye F, Lu Y, Huang H, Lu Y, Zhang D..  (2022)  Discovery of biphenyls bearing thiobarbiturate fragment by structure-based strategy as Mycobacterium tuberculosis protein tyrosine phosphatase B inhibitors.,  73  [PMID:36150342] [10.1016/j.bmc.2022.117006]

Source

Source(1):

• Scientific Literature