ID: ALA4534191

Max Phase: Preclinical

Molecular Formula: C17H21N3O

Molecular Weight: 283.38

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCNNC(=O)c1ccc(NCc2ccccc2)cc1

Standard InChI:  InChI=1S/C17H21N3O/c1-2-12-19-20-17(21)15-8-10-16(11-9-15)18-13-14-6-4-3-5-7-14/h3-11,18-19H,2,12-13H2,1H3,(H,20,21)

Standard InChI Key:  GHXAGWZSAKFQHQ-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: 283.38

Molecular Weight (Monoisotopic): 283.1685

AlogP: 2.94

#Rotatable Bonds: 7

Polar Surface Area: 53.16

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.97

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.54

Np Likeness Score: -1.30

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