ID: ALA461078

Max Phase: Preclinical

Molecular Formula: C17H14F2N2O3

Molecular Weight: 332.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc(/C=C/C(=O)c2ccc(F)c(F)c2)cc1/C=C/C(=O)NO

Standard InChI:  InChI=1S/C17H14F2N2O3/c1-21-10-11(8-13(21)4-7-17(23)20-24)2-6-16(22)12-3-5-14(18)15(19)9-12/h2-10,24H,1H3,(H,20,23)/b6-2+,7-4+

Standard InChI Key:  KKANROICAVGIFI-DDEVBNQJSA-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: 332.31

Molecular Weight (Monoisotopic): 332.0972

AlogP: 2.72

#Rotatable Bonds: 5

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: 2.75

CX LogD: 2.75

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.38

Np Likeness Score: -0.74

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