ID: ALA398538

Max Phase: Preclinical

Molecular Formula: C15H9NO4S2

Molecular Weight: 331.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NC(=S)S/C1=C/c1ccc(-c2ccccc2C(=O)O)o1

Standard InChI:  InChI=1S/C15H9NO4S2/c17-13-12(22-15(21)16-13)7-8-5-6-11(20-8)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)(H,16,17,21)/b12-7+

Standard InChI Key:  OTBNRWGTJUMXPA-KPKJPENVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 331.37

Molecular Weight (Monoisotopic): 330.9973

AlogP: 3.13

#Rotatable Bonds: 3

Polar Surface Area: 79.54

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.32

CX Basic pKa:

CX LogP: 3.02

CX LogD: -2.23

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.66

Np Likeness Score: -1.38

References

1. Park H, Jung SK, Jeong DG, Ryu SE, Kim SJ..  (2008)  Discovery of novel PRL-3 inhibitors based on the structure-based virtual screening.,  18  (7): [PMID:18358718] [10.1016/j.bmcl.2008.03.013]

2. Hoeger B, Diether M, Ballester PJ, Köhn M..  (2014)  Biochemical evaluation of virtual screening methods reveals a cell-active inhibitor of the cancer-promoting phosphatases of regenerating liver.,  88  [PMID:25159123] [10.1016/j.ejmech.2014.08.060]

3. Tasker NR, Rastelli EJ, Burnett JC, Sharlow ER, Lazo JS, Wipf P..  (2019)  Tapping the therapeutic potential of protein tyrosine phosphatase 4A with small molecule inhibitors.,  29  (16): [PMID:31307888] [10.1016/j.bmcl.2019.06.048]

Source

Source(1):

• Scientific Literature