ID: ALA454599

Max Phase: Preclinical

Molecular Formula: C15H14N2O3S

Molecular Weight: 302.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc(/C=C/C(=O)c2cccs2)cc1/C=C/C(=O)NO

Standard InChI:  InChI=1S/C15H14N2O3S/c1-17-10-11(9-12(17)5-7-15(19)16-20)4-6-13(18)14-3-2-8-21-14/h2-10,20H,1H3,(H,16,19)/b6-4+,7-5+

Standard InChI Key:  QFBPZFKFXPZTIM-YDFGWWAZSA-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: 302.36

Molecular Weight (Monoisotopic): 302.0725

AlogP: 2.50

#Rotatable Bonds: 5

Polar Surface Area: 71.33

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.52

CX Basic pKa:

CX LogP: 2.38

CX LogD: 2.38

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.39

Np Likeness Score: -0.71

References

1. Ragno R, Simeoni S, Rotili D, Caroli A, Botta G, Brosch G, Massa S, Mai A..  (2008)  Class II-selective histone deacetylase inhibitors. Part 2: alignment-independent GRIND 3-D QSAR, homology and docking studies.,  43  (3): [PMID:17698257] [10.1016/j.ejmech.2007.05.004]

Source

Source(1):

• Scientific Literature