ID: ALA4465293

Max Phase: Preclinical

Molecular Formula: C17H19N3O2

Molecular Weight: 297.36

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCNNC(=O)c1ccc(NC(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C17H19N3O2/c1-2-12-18-20-17(22)14-8-10-15(11-9-14)19-16(21)13-6-4-3-5-7-13/h3-11,18H,2,12H2,1H3,(H,19,21)(H,20,22)

Standard InChI Key:  JYBYRHHEZONZJB-UHFFFAOYSA-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: 297.36

Molecular Weight (Monoisotopic): 297.1477

AlogP: 2.58

#Rotatable Bonds: 6

Polar Surface Area: 70.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.86

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: -1.29

References

1. Li X, Jiang Y, Peterson YK, Xu T, Himes RA, Luo X, Yin G, Inks ES, Dolloff N, Halene S, Chan SSL, Chou CJ..  (2020)  Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.,  63  (10): [PMID:32321249] [10.1021/acs.jmedchem.0c00442]

2. Pulya S, Patel T, Paul M, Adhikari N, Banerjee S, Routholla G, Biswas S, Jha T, Ghosh B..  (2022)  Selective inhibition of histone deacetylase 3 by novel hydrazide based small molecules as therapeutic intervention for the treatment of cancer.,  238  [PMID:35635949] [10.1016/j.ejmech.2022.114470]

Source

Source(1):

• Scientific Literature