(E)-4-((2-(4-(Dimethylamino)benzoyl)hydrazono)methyl)-N-hydroxybenzamide

ID: ALA3764525

Chembl Id: CHEMBL3764525

PubChem CID: 122601008

Max Phase: Preclinical

Molecular Formula: C17H18N4O3

Molecular Weight: 326.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(C(=O)N/N=C/c2ccc(C(=O)NO)cc2)cc1

Standard InChI:  InChI=1S/C17H18N4O3/c1-21(2)15-9-7-13(8-10-15)16(22)19-18-11-12-3-5-14(6-4-12)17(23)20-24/h3-11,24H,1-2H3,(H,19,22)(H,20,23)/b18-11+

Standard InChI Key:  HHDICTUTXIOTBC-WOJGMQOQSA-N

Alternative Forms

1. Parent:

   

   ALA3764525

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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: 326.36

Molecular Weight (Monoisotopic): 326.1379

AlogP: 1.64

#Rotatable Bonds: 5

Polar Surface Area: 94.03

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.02

CX Basic pKa: 3.28

CX LogP: 1.92

CX LogD: 1.91

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.44

Np Likeness Score: -1.43

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