ID: ALA460671

Max Phase: Preclinical

Molecular Formula: C19H18N2O4

Molecular Weight: 338.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc(/C=C/C(=O)c2ccc3c(c2)CCO3)cc1/C=C/C(=O)NO

Standard InChI:  InChI=1S/C19H18N2O4/c1-21-12-13(10-16(21)4-7-19(23)20-24)2-5-17(22)14-3-6-18-15(11-14)8-9-25-18/h2-7,10-12,24H,8-9H2,1H3,(H,20,23)/b5-2+,7-4+

Standard InChI Key:  LPVOYQFZOICNIL-XIIDOLPRSA-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: 338.36

Molecular Weight (Monoisotopic): 338.1267

AlogP: 2.37

#Rotatable Bonds: 5

Polar Surface Area: 80.56

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.52

CX Basic pKa:

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.38

Np Likeness Score: -0.16

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