ID: ALA5183285

Max Phase: Preclinical

Molecular Formula: C24H28FN3O5

Molecular Weight: 457.50

Representations

Canonical SMILES:  COc1ccccc1C(=O)N(CC(=O)NC1CCCCC1)Cc1ccc(C(=O)NO)cc1F

Standard InChI:  InChI=1S/C24H28FN3O5/c1-33-21-10-6-5-9-19(21)24(31)28(15-22(29)26-18-7-3-2-4-8-18)14-17-12-11-16(13-20(17)25)23(30)27-32/h5-6,9-13,18,32H,2-4,7-8,14-15H2,1H3,(H,26,29)(H,27,30)

Standard InChI Key:  RDKOJWPLMOJKIU-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: 457.50

Molecular Weight (Monoisotopic): 457.2013

AlogP: 3.04

#Rotatable Bonds: 8

Polar Surface Area: 107.97

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:

CX LogP: 2.52

CX LogD: 2.51

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -1.60

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