ID: ALA5187433

Max Phase: Preclinical

Molecular Formula: C26H27FN4O4

Molecular Weight: 478.52

Representations

Canonical SMILES:  CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2F)cc1

Standard InChI:  InChI=1S/C26H27FN4O4/c1-30(2)22-12-10-19(11-13-22)26(34)31(17-24(32)28-15-18-6-4-3-5-7-18)16-21-9-8-20(14-23(21)27)25(33)29-35/h3-14,35H,15-17H2,1-2H3,(H,28,32)(H,29,33)

Standard InChI Key:  GBIQEYYBFBGNOZ-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: 478.52

Molecular Weight (Monoisotopic): 478.2016

AlogP: 2.97

#Rotatable Bonds: 9

Polar Surface Area: 101.98

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.96

CX Basic pKa: 3.45

CX LogP: 2.71

CX LogD: 2.70

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -1.70

References

1. Reßing N, Schliehe-Diecks J, Watson PR, Sönnichsen M, Cragin AD, Schöler A, Yang J, Schäker-Hübner L, Borkhardt A, Christianson DW, Bhatia S, Hansen FK..  (2022)  Development of Fluorinated Peptoid-Based Histone Deacetylase (HDAC) Inhibitors for Therapy-Resistant Acute Leukemia.,  65  (22.0): [PMID:36351184] [10.1021/acs.jmedchem.2c01418]

Source

Source(1):

• Scientific Literature