ID: ALA5220131

Max Phase: Preclinical

Molecular Formula: C10H8Br2N2O4S

Molecular Weight: 412.06

Representations

Canonical SMILES:  Cc1c(Br)cc(NC(=O)[C@@H](C#N)S(=O)(=O)O)cc1Br

Standard InChI:  InChI=1S/C10H8Br2N2O4S/c1-5-7(11)2-6(3-8(5)12)14-10(15)9(4-13)19(16,17)18/h2-3,9H,1H3,(H,14,15)(H,16,17,18)/t9-/m1/s1

Standard InChI Key:  UCDFOLIHRWFAHC-SECBINFHSA-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: 412.06

Molecular Weight (Monoisotopic): 409.8572

AlogP: 2.24

#Rotatable Bonds: 3

Polar Surface Area: 107.26

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -2.10

CX Basic pKa:

CX LogP: 2.51

CX LogD: -0.94

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: -0.92

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