2-Oxo-2-((4-((4-(trifluoromethyl)phenyl)ethynyl)phenyl)-amino)acetic Acid

ID: ALA4637459

Chembl Id: CHEMBL4637459

PubChem CID: 156012447

Max Phase: Preclinical

Molecular Formula: C17H10F3NO3

Molecular Weight: 333.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2)cc1

Standard InChI:  InChI=1S/C17H10F3NO3/c18-17(19,20)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)21-15(22)16(23)24/h3-10H,(H,21,22)(H,23,24)

Standard InChI Key:  ALIJNJWQOZKBPP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4637459

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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: 333.27

Molecular Weight (Monoisotopic): 333.0613

AlogP: 3.13

#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: 2.13

CX Basic pKa:

CX LogP: 4.17

CX LogD: 0.65

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.62

Np Likeness Score: -1.02

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]

Source

Source(1):

• Scientific Literature