N-hydroxy-9-(2-(4-methoxybenzylidene)hydrazineyl)-9-oxononanamide

ID: ALA5269123

Chembl Id: CHEMBL5269123

Max Phase: Preclinical

Molecular Formula: C17H25N3O4

Molecular Weight: 335.40

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=N/NC(=O)CCCCCCCC(=O)NO)cc1

Standard InChI:  InChI=1S/C17H25N3O4/c1-24-15-11-9-14(10-12-15)13-18-19-16(21)7-5-3-2-4-6-8-17(22)20-23/h9-13,23H,2-8H2,1H3,(H,19,21)(H,20,22)/b18-13+

Standard InChI Key:  GAZWXVIVAKKMPK-QGOAFFKASA-N

Alternative Forms

1. Parent:

   

   ALA5269123

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 335.40

Molecular Weight (Monoisotopic): 335.1845

AlogP: 2.38

#Rotatable Bonds: 11

Polar Surface Area: 100.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.91

CX Basic pKa: 2.30

CX LogP: 2.19

CX LogD: 2.18

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.25

Np Likeness Score: -0.82

References

1. Tomaselli D, Mautone N, Mai A, Rotili D..  (2020)  Recent advances in epigenetic proteolysis targeting chimeras (Epi-PROTACs).,  207  [PMID:32871345] [10.1016/j.ejmech.2020.112750]

Source

Source(1):

• Scientific Literature