ID: ALA5189808

Max Phase: Preclinical

Molecular Formula: C26H26FN3O4

Molecular Weight: 463.51

Representations

Canonical SMILES:  Cc1cc(C)cc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2F)c1

Standard InChI:  InChI=1S/C26H26FN3O4/c1-17-10-18(2)12-22(11-17)26(33)30(16-24(31)28-14-19-6-4-3-5-7-19)15-21-9-8-20(13-23(21)27)25(32)29-34/h3-13,34H,14-16H2,1-2H3,(H,28,31)(H,29,32)

Standard InChI Key:  XBOCJJKBIHPDJL-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: 463.51

Molecular Weight (Monoisotopic): 463.1907

AlogP: 3.52

#Rotatable Bonds: 8

Polar Surface Area: 98.74

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.96

CX Basic pKa:

CX LogP: 3.63

CX LogD: 3.62

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -1.66

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