ID: ALA4756532

Max Phase: Preclinical

Molecular Formula: C16H15N3O3

Molecular Weight: 297.31

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(/C=C/c1ccc(NC(=O)Nc2ccccc2)cc1)NO

Standard InChI:  InChI=1S/C16H15N3O3/c20-15(19-22)11-8-12-6-9-14(10-7-12)18-16(21)17-13-4-2-1-3-5-13/h1-11,22H,(H,19,20)(H2,17,18,21)/b11-8+

Standard InChI Key:  QWFOWCJQGZXQJS-DHZHZOJOSA-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: 297.31

Molecular Weight (Monoisotopic): 297.1113

AlogP: 2.85

#Rotatable Bonds: 4

Polar Surface Area: 90.46

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.55

CX Basic pKa:

CX LogP: 2.47

CX LogD: 2.47

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.40

Np Likeness Score: -0.66

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