ID: ALA5221084

Max Phase: Preclinical

Molecular Formula: C10H12N4O4S

Molecular Weight: 267.27

Representations

Canonical SMILES:  N.O=C(CS(=O)(=O)O)Nc1cnc2ncccc2c1

Standard InChI:  InChI=1S/C10H9N3O4S.H3N/c14-9(6-18(15,16)17)13-8-4-7-2-1-3-11-10(7)12-5-8;/h1-5H,6H2,(H,13,14)(H,15,16,17);1H3

Standard InChI Key:  ABGALJBJIBRHQB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 267.27

Molecular Weight (Monoisotopic): 267.0314

AlogP: 0.46

#Rotatable Bonds: 3

Polar Surface Area: 109.25

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -1.40

CX Basic pKa: 0.78

CX LogP: -2.31

CX LogD: -2.70

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.78

Np Likeness Score: -1.43

References

1. He R, Wang J, Yu ZH, Moyers JS, Michael MD, Durham TB, Cramer JW, Qian Y, Lin A, Wu L, Noinaj N, Barrett DG, Zhang ZY..  (2022)  Structure-Based Design of Active-Site-Directed, Highly Potent, Selective, and Orally Bioavailable Low-Molecular-Weight Protein Tyrosine Phosphatase Inhibitors.,  65  (20.0): [PMID:36197449] [10.1021/acs.jmedchem.2c01143]

Source

Source(1):

• Scientific Literature