ID: ALA4649133

Max Phase: Preclinical

Molecular Formula: C10H7NO3

Molecular Weight: 189.17

Molecule Type: Unknown

Representations

Canonical SMILES:  C#Cc1ccc(NC(=O)C(=O)O)cc1

Standard InChI:  InChI=1S/C10H7NO3/c1-2-7-3-5-8(6-4-7)11-9(12)10(13)14/h1,3-6H,(H,11,12)(H,13,14)

Standard InChI Key:  HAMKIEUBXUECIL-UHFFFAOYSA-N

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

Properties

Molecular Weight: 189.17

Molecular Weight (Monoisotopic): 189.0426

AlogP: 0.69

#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: 2.39

CX Basic pKa:

CX LogP: 1.32

CX LogD: -2.19

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.50

Np Likeness Score: -1.14

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