ID: ALA5187865

Max Phase: Preclinical

Molecular Formula: C24H25F4N3O4

Molecular Weight: 495.47

Representations

Canonical SMILES:  O=C(CN(Cc1ccc(C(=O)NO)cc1F)C(=O)c1ccccc1C(F)(F)F)NC1CCCCC1

Standard InChI:  InChI=1S/C24H25F4N3O4/c25-20-12-15(22(33)30-35)10-11-16(20)13-31(14-21(32)29-17-6-2-1-3-7-17)23(34)18-8-4-5-9-19(18)24(26,27)28/h4-5,8-12,17,35H,1-3,6-7,13-14H2,(H,29,32)(H,30,33)

Standard InChI Key:  JBQWLEPVSMBVRS-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: 495.47

Molecular Weight (Monoisotopic): 495.1781

AlogP: 4.05

#Rotatable Bonds: 7

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: 3.56

CX LogD: 3.55

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -1.68

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