ID: ALA4792963

Max Phase: Preclinical

Molecular Formula: C20H12O5S

Molecular Weight: 364.38

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)c1cc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)ccc1O

Standard InChI:  InChI=1S/C20H12O5S/c21-15-7-5-11(9-14(15)20(23)24)16-8-6-12(25-16)10-18-19(22)13-3-1-2-4-17(13)26-18/h1-10,21H,(H,23,24)/b18-10-

Standard InChI Key:  SEYBOOOGSOESAD-ZDLGFXPLSA-N

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

Properties

Molecular Weight: 364.38

Molecular Weight (Monoisotopic): 364.0405

AlogP: 4.68

#Rotatable Bonds: 3

Polar Surface Area: 87.74

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.65

CX Basic pKa:

CX LogP: 4.31

CX LogD: 0.80

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -0.77

References

1. Hou X,Sun JP,Ge L,Liang X,Li K,Zhang Y,Fang H.  (2020)  Inhibition of striatal-enriched protein tyrosine phosphatase by targeting computationally revealed cryptic pockets.,  190  [PMID:32078861] [10.1016/j.ejmech.2020.112131]

Source

Source(1):

• Scientific Literature