ID: ALA5204510

Max Phase: Preclinical

Molecular Formula: C22H23F4N3O4

Molecular Weight: 469.44

Representations

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

Standard InChI:  InChI=1S/C22H23F4N3O4/c1-21(2,3)27-18(30)12-29(11-14-9-8-13(10-17(14)23)19(31)28-33)20(32)15-6-4-5-7-16(15)22(24,25)26/h4-10,33H,11-12H2,1-3H3,(H,27,30)(H,28,31)

Standard InChI Key:  GRVDCOBJGNUNNX-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: 469.44

Molecular Weight (Monoisotopic): 469.1625

AlogP: 3.52

#Rotatable Bonds: 6

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: 2.81

CX LogD: 2.80

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: -1.76

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