5-((3-(Carboxyformamido)phenyl)ethynyl)-4-(dimethylamino)-2-hydroxybenzoic Acid

ID: ALA4632818

Chembl Id: CHEMBL4632818

PubChem CID: 156010242

Max Phase: Preclinical

Molecular Formula: C19H16N2O6

Molecular Weight: 368.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1cc(O)c(C(=O)O)cc1C#Cc1cccc(NC(=O)C(=O)O)c1

Standard InChI:  InChI=1S/C19H16N2O6/c1-21(2)15-10-16(22)14(18(24)25)9-12(15)7-6-11-4-3-5-13(8-11)20-17(23)19(26)27/h3-5,8-10,22H,1-2H3,(H,20,23)(H,24,25)(H,26,27)

Standard InChI Key:  GNKSSXOYTYJLKA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4632818

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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: 368.35

Molecular Weight (Monoisotopic): 368.1008

AlogP: 1.58

#Rotatable Bonds: 3

Polar Surface Area: 127.17

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.00

CX Basic pKa: 0.62

CX LogP: 3.17

CX LogD: -3.54

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.48

Np Likeness Score: -0.80

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