ID: ALA572805

Max Phase: Preclinical

Molecular Formula: C14H11Cl2NO2

Molecular Weight: 296.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NO)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C14H11Cl2NO2/c15-11-5-1-9(2-6-11)13(14(18)17-19)10-3-7-12(16)8-4-10/h1-8,13,19H,(H,17,18)

Standard InChI Key:  MITRLTIJDHOUFN-UHFFFAOYSA-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: 296.15

Molecular Weight (Monoisotopic): 295.0167

AlogP: 3.63

#Rotatable Bonds: 3

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.78

CX Basic pKa:

CX LogP: 3.69

CX LogD: 3.67

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: -0.65

References

1. Tessier P, Smil DV, Wahhab A, Leit S, Rahil J, Li Z, Déziel R, Besterman JM..  (2009)  Diphenylmethylene hydroxamic acids as selective class IIa histone deacetylase inhibitors.,  19  (19): [PMID:19699639] [10.1016/j.bmcl.2009.08.010]

Source

Source(1):

• Scientific Literature