ID: ALA4089822

Max Phase: Preclinical

Molecular Formula: C25H22N2O3S

Molecular Weight: 430.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1

Standard InChI:  InChI=1S/C25H22N2O3S/c1-17(28)27-20-11-7-10-19(14-20)15-26-25(29)24-23(21-12-5-6-13-22(21)31-24)30-16-18-8-3-2-4-9-18/h2-14H,15-16H2,1H3,(H,26,29)(H,27,28)

Standard InChI Key:  XCWWHLBECPCDSV-UHFFFAOYSA-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: 430.53

Molecular Weight (Monoisotopic): 430.1351

AlogP: 5.37

#Rotatable Bonds: 7

Polar Surface Area: 67.43

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.85

CX Basic pKa:

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -1.43

References

1. Wang Z, Xie W, Zhu M, Zhou H..  (2017)  Development of a highly reliable assay for ubiquitin-specific protease 2 inhibitors.,  27  (17): [PMID:28778469] [10.1016/j.bmcl.2017.07.059]

2. Wang Z,Liu Y,Zhang J,Ullah S,Kang N,Zhao Y,Zhou H.  (2020)  Benzothiophene-2-carboxamide derivatives as SENPs inhibitors with selectivity within SENPs family.,  204  [PMID:32717481] [10.1016/j.ejmech.2020.112553]

Source

Source(1):

• Scientific Literature