ID: ALA4784935

Max Phase: Preclinical

Molecular Formula: C17H17N3O4

Molecular Weight: 327.34

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(NC(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1

Standard InChI:  InChI=1S/C17H17N3O4/c1-24-15-9-7-14(8-10-15)19-17(22)18-13-5-2-12(3-6-13)4-11-16(21)20-23/h2-11,23H,1H3,(H,20,21)(H2,18,19,22)/b11-4+

Standard InChI Key:  DIVIEHQBBDGMGP-NYYWCZLTSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 327.34

Molecular Weight (Monoisotopic): 327.1219

AlogP: 2.86

#Rotatable Bonds: 5

Polar Surface Area: 99.69

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.55

CX Basic pKa:

CX LogP: 2.31

CX LogD: 2.31

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.39

Np Likeness Score: -0.55

References

1. Tavares MT,de Almeida LC,Kronenberger T,Monteiro Ferreira G,Fujii de Divitiis T,Franco Zannini Junqueira Toledo M,Mariko Aymoto Hassimotto N,Agostinho Machado-Neto J,Veras Costa-Lotufo L,Parise-Filho R.  (2021)  Structure-activity relationship and mechanistic studies for a series of cinnamyl hydroxamate histone deacetylase inhibitors.,  35  [PMID:33668008] [10.1016/j.bmc.2021.116085]

Source

Source(1):

• Scientific Literature