ID: ALA5221038

Max Phase: Preclinical

Molecular Formula: C14H11N3O4S2

Molecular Weight: 349.39

Representations

Canonical SMILES:  O=C(Nc1nc2ccccc2s1)[C@@H](c1ccncc1)S(=O)(=O)O

Standard InChI:  InChI=1S/C14H11N3O4S2/c18-13(12(23(19,20)21)9-5-7-15-8-6-9)17-14-16-10-3-1-2-4-11(10)22-14/h1-8,12H,(H,16,17,18)(H,19,20,21)/t12-/m1/s1

Standard InChI Key:  PHEDAHARZYJNNK-GFCCVEGCSA-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: 349.39

Molecular Weight (Monoisotopic): 349.0191

AlogP: 2.26

#Rotatable Bonds: 4

Polar Surface Area: 109.25

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -1.54

CX Basic pKa: 5.01

CX LogP: -0.21

CX LogD: -0.57

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.70

Np Likeness Score: -1.56

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