(E)-3-((2-(4-(Dimethylamino)benzoyl)-2-methylhydrazono)-methyl)-N-hydroxybenzamide

ID: ALA3764442

Chembl Id: CHEMBL3764442

PubChem CID: 127025051

Max Phase: Preclinical

Molecular Formula: C18H20N4O3

Molecular Weight: 340.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(/N=C/c1cccc(C(=O)NO)c1)C(=O)c1ccc(N(C)C)cc1

Standard InChI:  InChI=1S/C18H20N4O3/c1-21(2)16-9-7-14(8-10-16)18(24)22(3)19-12-13-5-4-6-15(11-13)17(23)20-25/h4-12,25H,1-3H3,(H,20,23)/b19-12+

Standard InChI Key:  XGKPUBHBZZHFGK-XDHOZWIPSA-N

Alternative Forms

1. Parent:

   

   ALA3764442

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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

Calculated Properties

Molecular Weight: 340.38

Molecular Weight (Monoisotopic): 340.1535

AlogP: 1.98

#Rotatable Bonds: 5

Polar Surface Area: 85.24

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.02

CX Basic pKa: 3.26

CX LogP: 2.14

CX LogD: 2.13

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.50

Np Likeness Score: -1.00

References

1. Rodrigues DA, Ferreira-Silva GÀ, Ferreira AC, Fernandes RA, Kwee JK, Sant'Anna CM, Ionta M, Fraga CA..  (2016)  Design, Synthesis, and Pharmacological Evaluation of Novel N-Acylhydrazone Derivatives as Potent Histone Deacetylase 6/8 Dual Inhibitors.,  59  (2): [PMID:26705137] [10.1021/acs.jmedchem.5b01525]

Source

Source(1):

• Scientific Literature