ID: ALA4649025

Max Phase: Preclinical

Molecular Formula: C16H11NO3

Molecular Weight: 265.27

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)C(=O)Nc1cccc(C#Cc2ccccc2)c1

Standard InChI:  InChI=1S/C16H11NO3/c18-15(16(19)20)17-14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-8,11H,(H,17,18)(H,19,20)

Standard InChI Key:  HOPJPRTYNRLPHK-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: 265.27

Molecular Weight (Monoisotopic): 265.0739

AlogP: 2.11

#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: 2.15

CX Basic pKa:

CX LogP: 3.29

CX LogD: -0.23

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.61

Np Likeness Score: -0.94

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