ID: ALA5203725

Max Phase: Preclinical

Molecular Formula: C17H16N2O3

Molecular Weight: 296.33

Representations

Canonical SMILES:  COc1ccc(Cn2ccc3cc(C(=O)NO)ccc32)cc1

Standard InChI:  InChI=1S/C17H16N2O3/c1-22-15-5-2-12(3-6-15)11-19-9-8-13-10-14(17(20)18-21)4-7-16(13)19/h2-10,21H,11H2,1H3,(H,18,20)

Standard InChI Key:  BQOSUTIJKDOCIO-UHFFFAOYSA-N

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

Properties

Molecular Weight: 296.33

Molecular Weight (Monoisotopic): 296.1161

AlogP: 2.82

#Rotatable Bonds: 4

Polar Surface Area: 63.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.02

CX Basic pKa:

CX LogP: 2.71

CX LogD: 2.70

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: -1.11

References

1. Sun P, Wang J, Khan KS, Yang W, Ng BW, Ilment N, Zessin M, Bülbül EF, Robaa D, Erdmann F, Schmidt M, Romier C, Schutkowski M, Cheng AS, Sippl W..  (2022)  Development of Alkylated Hydrazides as Highly Potent and Selective Class I Histone Deacetylase Inhibitors with T cell Modulatory Properties.,  65  (24.0): [PMID:36449385] [10.1021/acs.jmedchem.2c01132]

Source

Source(1):

• Scientific Literature