ID: ALA516957

Max Phase: Preclinical

Molecular Formula: C20H20N2O3

Molecular Weight: 336.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc(/C=C2\CCCc3ccccc3C2=O)cc1/C=C/C(=O)NO

Standard InChI:  InChI=1S/C20H20N2O3/c1-22-13-14(12-17(22)9-10-19(23)21-25)11-16-7-4-6-15-5-2-3-8-18(15)20(16)24/h2-3,5,8-13,25H,4,6-7H2,1H3,(H,21,23)/b10-9+,16-11+

Standard InChI Key:  UNTGEYXCBWKJOM-AKYRVGECSA-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: 336.39

Molecular Weight (Monoisotopic): 336.1474

AlogP: 3.15

#Rotatable Bonds: 3

Polar Surface Area: 71.33

Molecular Species: NEUTRAL

HBA: 4

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: 3.36

CX LogD: 3.35

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.39

Np Likeness Score: -0.32

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