ID: ALA460672

Max Phase: Preclinical

Molecular Formula: C19H18N2O3

Molecular Weight: 322.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc(/C=C2\CCc3ccccc3C2=O)cc1/C=C/C(=O)NO

Standard InChI:  InChI=1S/C19H18N2O3/c1-21-12-13(11-16(21)8-9-18(22)20-24)10-15-7-6-14-4-2-3-5-17(14)19(15)23/h2-5,8-12,24H,6-7H2,1H3,(H,20,22)/b9-8+,15-10+

Standard InChI Key:  NHSWXSIIRMRJSJ-RQADFKIXSA-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: 322.36

Molecular Weight (Monoisotopic): 322.1317

AlogP: 2.76

#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: 2.91

CX LogD: 2.91

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.52

Np Likeness Score: -0.22

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