(E)-3-((2-(4-(Dimethylamino)benzoyl)-2-methylhydrazono)-methyl)benzoic acid

ID: ALA3765651

Chembl Id: CHEMBL3765651

PubChem CID: 127038206

Max Phase: Preclinical

Molecular Formula: C18H19N3O3

Molecular Weight: 325.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(/N=C/c1cccc(C(=O)O)c1)C(=O)c1ccc(N(C)C)cc1

Standard InChI:  InChI=1S/C18H19N3O3/c1-20(2)16-9-7-14(8-10-16)17(22)21(3)19-12-13-5-4-6-15(11-13)18(23)24/h4-12H,1-3H3,(H,23,24)/b19-12+

Standard InChI Key:  VIYRPYAEJZWNNL-XDHOZWIPSA-N

Alternative Forms

1. Parent:

   

   ALA3765651

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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: 325.37

Molecular Weight (Monoisotopic): 325.1426

AlogP: 2.56

#Rotatable Bonds: 5

Polar Surface Area: 73.21

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.05

CX Basic pKa: 3.18

CX LogP: 2.56

CX LogD: -0.22

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: -0.76

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